Browse
Submit Data
Databases
API
Help

Dataset Information

23 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(3-phenyl-prop-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

ABSTRACT: The pyrimidine ring of the title compound, C(25)H(30)N(2)O(3), is approximately planar (r.m.s. deviation = 0.003?Å); the C atom at the 5-position deviates by 0.012?(3)?Å from the mean plane and the C atom at the 6-position by 0.038?(3)?Å. In the mol-ecule, the pyrimidine ring is oriented at 86.72?(9) and 59.75?(9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35?(9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer.

SUBMITTER: El-Brollosy NR

PROVIDER: S-EPMC3275006 | biostudies-literature | 2012 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(3-phenyl-prop-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

El-Brollosy Nasser R NR El-Emam Ali A AA Al-Deeb Omar A OA Ng Seik Weng SW

Acta crystallographica. Section E, Structure reports online 20120111 Pt 2

The pyrimidine ring of the title compound, C(25)H(30)N(2)O(3), is approximately planar (r.m.s. deviation = 0.003 Å); the C atom at the 5-position deviates by 0.012 (3) Å from the mean plane and the C atom at the 6-position by 0.038 (3) Å. In the mol-ecule, the pyrimidine ring is oriented at 86.72 (9) and 59.75 (9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35 (9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O at ...[more]

PMID: 22346951

Similar Datasets

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phen-oxy-eth-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The six-membered ring of the uracil part of the title compound, C(24)H(28)N(2)O(4), is nearly planar (r.m.s. deviation = 0.013?Å); the aromatic ring of the 3,5-dimethyl-benzyl substitutent is aligned at 85.4?(1)° with respect to this mean plane. The phenyl ring of the substituent at the 1-position takes up two orientations in a 1:1 ratio. In the crystal, two mol-ecules are liked by a pair of N-H?O hydrogen bonds, generating a centrosymmetric hydrogen-bonded dimer.

| S-EPMC3247578 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phenyl-eth-oxy)meth-yl]pyrimidine-2,4(1H,3H)dione.

Project description:In the title pyrimidine derivative, C(24)H(28)N(2)O(3), the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl-benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth-oxy-methyl unit, with a dihedral angle of 8.17 (8)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a pair of amide-uracil N-H⋯O hydrogen bonds into an inversion R(2) (2)(8) dimer. These dimers are stacked along the b axis through π-π inter-actions with a centroid-centroid distance of 3.9517 (8) Å. Weak C-H⋯π inter-actions are also present.

| S-EPMC3343994 | biostudies-literature

2,4-Dioxo-1-(prop-2-yn-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carbaldehyde.

Project description:In the crystal structure of the title compound, C(8)H(6)N(2)O(3), the mol-ecules are linked by a pairs of inter-molecular N-H?O hydrogen bonds, forming inversion dimers. The aldehyde group is in the same plane as the pyrimidine ring [with a maximum deviation of 0.083?(2)?Å for the O atom), and the linear propargyl group [C-C-C = 178.99?(19)°] makes a dihedral angle of 74.36?(13)° with the ring.

| S-EPMC3200754 | biostudies-literature

1-[(Cyclo-propyl-meth-oxy)meth-yl]-5-ethyl-6-(4-methyl-benzyl)-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The pyrimidine ring in the title compound, C(19)H(24)N(2)O(3), is nearly planar (r.m.s. deviation = 0.008?Å); the C atom at the 5-position deviates by 0.054?(3)?Å from the mean plane and the C atom at the 6-position by 0.006?(3)?Å in the opposite direction. The benzene ring is approximately perpendicular to the pyrimidine ring [dihedral angle = 83.90?(10)°]. The amino group is hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer. The cyclo-propyl ring is disordered over two sets of sites with the major component having 71.5?(4)% occupancy.

| S-EPMC3275032 | biostudies-literature

1-[(Cyclo-propyl-meth-oxy)meth-yl]-6-(3,4-dimeth-oxy-benzyl)-5-ethyl-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione ethanol hemisolvate.

Project description:The asymmetric unit of the compound, C(20)H(26)N(2)O(5)·0.5C(2)H(5)OH, consists of two tetra-hydro-pyrimidine-2,4-dione mol-ecules and an ethanol mol-ecule. The pyrimidine rings are nearly planar (r.m.s. deviation = 0.006?Å in one mol-ecule and 0.009?Å in the other); the C atom at the 5-position deviates by 0.083?(3)?Å [0.064?(3)?Å in the second mol-ecule] from the mean plane and the C atom at the 6-position by 0.034?(3)?Å [0.082?(3)?Å in the second mol-ecule]. In each mol-ecule, the benzene ring is nearly perpendicular to the pyrimidine ring, the dihedral angle is 88.51?(8)° in one mol-ecule and 84.70?(8)° in the other. The amino group of each tetra-hydro-pyrimidine-2,4-dione mol-ecule is a hydrogen-bond donor to the exocyclic O atom at the 2-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer in each case. The ethanol mol-ecule forms a hydrogen bond to the meth-oxy O atom of one of two independent mol-ecules.

| S-EPMC3275033 | biostudies-literature

Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(14)H(14)F(2)N(2)O(3), the dihydro-pyrimidin-one ring adopts a flattened boat conformation. The difluoro-phenyl group is disordered over two orientations with occupancies of 0.544?(3) and 0.456?(3). The methoxy-carbonyl group is disordered over two positions with occupancies of 0.580?(8) and 0.420?(8). In the crystal, mol-ecules are linked into centrosymmetric dimers by paired N-H?O hydrogen bonds and the dimers are linked into a ribbon-like structure along [100] by further N-H?O hydrogen bonds.

| S-EPMC2969791 | biostudies-literature

Ethyl 4-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title compound, C(16)H(14)F(6)N(2)O(3), the dihydro-pyrimid-in-one ring adopts an envelope conformation. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into a ribbon-like structure along the b axis. In the ribbon, a pair of bifurcated acceptor N-H?O and C-H?O bonds generate an R(2) (1)(6) ring motif. Adjacent ribbons are linked via C-H?F hydrogen bonds.

| S-EPMC2969686 | biostudies-literature

6-Methyl-1-({[(2E)-2-methyl-3-phenyl-prop-2-en-1-yl]-oxy}meth-yl)-1,2,3,4-tetra-hydro-quinazoline-2,4-dione.

Project description:In the title compound, C(20)H(20)N(2)O(3), the ten atoms comprising the quinazoline ring are essentially planar (r.m.s. deviation = 0.024?Å), and this plane is almost orthogonal to the terminal phenyl ring [dihedral angle = 82.87?(7)°]. The conformation about the ethyl-ene bond [1.335?(2)?Å] is E and there is a significant twist between this residue and the adjacent phenyl ring [C-C-C- torsion angle = -48.4?(3)°]. The crystal structure features centrosymmetric dimeric units linked by pairs of N-H?O hydrogen bonds between the amide groups which lead to eight-membered {?HNCO}(2) synthons. These are consolidated into a three-dimensional architecture by C-H?O, C-H?? and ?-? inter-actions [centroid-centroid distances = 3.5087?(8) and 3.5645?(9)?Å].

| S-EPMC3379351 | biostudies-literature

Ethyl 4-(2,4-difluoro-phen-yl)-6-methyl-1-phenyl-2-thioxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The asymmetric unit of the title compound, C(20)H(18)F(2)N(2)O(2)S, contains four independent mol-ecules, two of which are paired into a dimer by way of two N-H?S hydrogen bonds. The other two independent mol-ecules are paired into two centrosymmetric dimers via pairs of inter-molecular N-H?S hydrogen bonds. In one mol-ecule, the carboxyl-ate O atoms, methyl-ene and methyl groups attached to the benzene ring are disordered between two positions in a 0.908?(3):0.092?(3) ratio. In two of the independent mol-ecules, the F and H atoms of the diflourophenyl ring are flip-flop disordered (i.e. by 180° about the C-C bond axis linking the ring to the rest of the molecule) in a 3:2 ratio. The crystal packing is stabilized by weak inter-molecular C-H?O hydrogen bonds.

| S-EPMC2977677 | biostudies-literature

1,3-Dibenzyl-1,2,3,4-tetra-hydro-quinazoline-2,4-dione.

Project description:The asymmetric unit of the title compound, C(22)H(18)N(2)O(2), contains two independent mol-ecules, which differ in the orientations of the benzyl groups with respect to the planar (r.m.s. deviations of 0.031 and 0.020?Å) quinazoline-2,4-dione skeletons [dihedral angles of 73.97?(4) and 70.07?(4)° in the first mol-ecule and 75.63?(4) and 63.52?(3)° in the second]. The crystal structure is stabilized by weak inter-molecular C-H?O and C-H?? interactions and aromatic ?-? stacking inter-actions [centroid-centroid distance = 3.735?(2)?Å].

| S-EPMC3007055 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data