Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

3-Benzyl-6-benzyl-amino-1-methyl-5-nitro-1,2,3,4-tetra-hydro-pyrimidine.

ABSTRACT: In the title compound, C(19)H(22)N(4)O(2), the tetra-hydro-pyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetra-hydro-pyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group.

SUBMITTER: Kannan M

PROVIDER: S-EPMC2983565 | biostudies-literature | 2010 Feb

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

3-Benzyl-6-benzyl-amino-1-methyl-5-nitro-1,2,3,4-tetra-hydro-pyrimidine.

Kannan M M Manivel P P Sarathbabu M M Sathishkumar R R Surya Prakash Rao H H Krishna R R

Acta crystallographica. Section E, Structure reports online 20100203 Pt 3

In the title compound, C(19)H(22)N(4)O(2), the tetra-hydro-pyrimidine ring adopts an envelope conformation (with the N atom connected to the benzyl group representing the flap). This benzyl group occupies a quasi-axial position. The two benzyl groups lie over the tetra-hydro-pyridimidine ring. The amino group is a hydrogen-bond donor to the nitro group. ...[more]

PMID: 21580289

Similar Datasets

(S)-N-Benzyl-2-methyl-1,2,3,4-tetra-hydro-isoquinoline-3-carboxamide.

Project description:The structure of the title compound, C(18)H(20)N(2)O, at 173?K has hexa-gonal (P6(1)) symmetry. The N-containing six-membered ring assumes a half-chair conformation. In the crystal, inter-molecular N-H?O hydrogen bonding via the amide groups cross-link the mol-ecules along the a axis. The absolute configuration was confirmed by 2D NMR studies.

| S-EPMC3050362 | 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

Methyl 6-methoxy-carbonyl-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(15)H(16)N(2)O(5), belongs to the class of monastrol-type anti--cancer agents and was selected for crystal structure determination in order to determine the conformational details needed for subsequent structure-activity relationship studies. The central tetra-hydro-pyrimidine ring has a flat-envelope conformation. The 4-phenyl group occupies a pseudo-axial position and is inclined at an angle of ca 90° to the mean plane of the heterocyclic ring. Of the two methyl ester groups, one (in the 5-position) is in a coplanar and the other (in the 6-position) in a perpendicular orientation with respect to the heterocyclic plane. The coplanar 5-ester group has its carbonyl bond oriented cis with respect to the pyrimidine C=C double bond. By comparison of the structural results for the present compound with those determined previously for its diethyl analogue, we have identified the mol-ecular factors which control the dual course of the Biginelli reaction with salicylaldehyde. The crystal structure is dominated by two hydrogen bonds which link the mol-ecules into chains of dimers.

| S-EPMC2960603 | biostudies-literature

Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

| S-EPMC2960668 | biostudies-literature

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

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2)O(4), contains two independent mol-ecules. In one independent mol-ecule, the furanyl fragment is rotationally disordered between two orientations in a 0.625?(6):0.375?(6) ratio. In the crystal, inter-molecular pyrimidine-pyrimidinone N-H?O hydrogen bonds link the mol-ecules into centrosymmetric tetra-mers, which are further associated into ribbons extending in [010] via weak inter-molecular pyrimidine-carboxyl N-H?O hydrogen bonds.

| S-EPMC3009344 | biostudies-literature

6-(2-Methyl-prop-yl)-4-oxo-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carbonitrile.

Project description:The title thio-uracil derivative, C(9)H(11)N(3)OS, exists in the thione form. The six atoms comprising the ring are almost coplanar [r.m.s. deviation = 0.015?Å] and the 2-methyl-propyl group lies approximately perpendicular to this plane [the N-C-C-C torsion angle is 72.88?(14)°]. Linear supra-molecular chains along [001] sustained by N-H?O and N-H?S hydrogen bonding feature in the crystal packing.

| S-EPMC3295462 | biostudies-literature

Methyl 4-(4-hy-droxy-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:In the title mol-ecule, C13H14N2O3S, the di-hydro-pyrimidine ring is in a flattened sofa conformation, with the methine C atom forming the flap. The dihedral angle between the mean plane of the five essentially planar atoms of the di-hydro-pyrimidine ring [maximum deviation = 0.056 (4) Å] and the benzene ring is 89.4 (2)°. The O atom of the carbonyl group is in a trans conformation with respect to the C=C bond of the di-hydro-pyrimidine ring. In the crystal, N-H⋯O and O-H⋯S hydrogen bonds connect mol-ecules, forming a two-dimensional network parallel to (001).

| S-EPMC3998391 | biostudies-literature

6-Amino-2-methyl-8-phenyl-1,2,3,4-tetra-hydro-iso-quinoline-5,7-dicarbo-nitrile.

Project description:In the title compound, C18H16N4, the dihedral angle between the benzene and phenyl rings is 61.40 (4)°. In the crystal, mol-ecules are linked by N-H⋯N(nitrile) hydrogen bonds, forming inversion dimers. The dimers are further linked by N-H⋯N(amine) hydrogen bonds, and both units are arranged almost perpendicular to each other [angle between dimer mean planes = 84.43 (12)°]. This arrangement is extended to form a ladder-like structure parallel to the c axis.

| S-EPMC3685078 | biostudies-literature

Crystal structure of 1-benzyl-sulfonyl-1,2,3,4-tetra-hydro-quinoline.

Project description:In the title compound, C16H17NO2S, the heterocyclic ring adopts a half-chair conformation and the bond-angle sum at the N atom is 354.6°. The dihedral angle between the planes of the aromatic rings is 74.15 (10)°. In the crystal, mol-ecules are linked by weak C-H⋯O hydrogen bonds, generating C(8) and C(4) chains propagating along [100] and [010], respectively, which together generate (001) sheets.

| S-EPMC4438803 | biostudies-literature

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

Project description:In the title compound, C(14)H(15)ClN(2)O(2)S, the tetra-hydro-pyrimidine ring adopts a twisted boat conformation with the carbonyl group in an s-trans conformation with respect to the C=C double bond of the six-membered tetra-hydro-pyrimidine ring. The mol-ecular conformation is determined by an intra-molecular C-H?? inter-action. The crystal structure is further stabilized by inter-molecular N-H?O mol-ecular chains and centrosymmetric N-H?S dimers.

| S-EPMC2970428 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

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