Browse
Submit Data
Databases
API
Help

Dataset Information

18 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

6-Benzyl 4-ethyl 2-chloro-5,6,7,8-tetra-hydro-pyrido[4,3-d]pyrimidine-4,6-di-carboxyl-ate.

ABSTRACT: In the title compound, C(18)H(18)ClN(3)O(4), the dihedral angle between the pyrimidine ring and the N-bonded ester grouping is 56.27?(7)° and the dihedral angle between the aromatic rings is 11.23?(7)°.

SUBMITTER: Guo HM

PROVIDER: S-EPMC3200750 | biostudies-literature | 2011 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

6-Benzyl 4-ethyl 2-chloro-5,6,7,8-tetra-hydro-pyrido[4,3-d]pyrimidine-4,6-di-carboxyl-ate.

Guo Huan-Mei HM

Acta crystallographica. Section E, Structure reports online 20110827 Pt 9

In the title compound, C(18)H(18)ClN(3)O(4), the dihedral angle between the pyrimidine ring and the N-bonded ester grouping is 56.27 (7)° and the dihedral angle between the aromatic rings is 11.23 (7)°. ...[more]

PMID: 22065115

Similar Datasets

Crystal structure of ethyl 2-phenyl-4-(prop-2-yn-1-yl-oxy)-5,6,7,8-tetra-hydro-pyrido[4',3':4,5]thieno[2,3-d]pyrimidine-7-carboxyl-ate.

Project description:In the title compound, C21H19N3O3S, the 5,6,7,8-tetra-hydro-pyridine ring adopts a half-chair conformation. The fused-thieno[2,3-d]pyrimidine ring system is essentially planar (r.m.s. deviation = 0.001?Å) and forms a dihedral angle of 2.66?(6)° with the attached phenyl ring. The three-dimensional crystal packing is stabilized by C-H?O and C-H?N hydrogen bonds and C-H?? inter-actions.

| S-EPMC4645036 | biostudies-literature

Ethyl 5-methyl-7-phenyl-1,2,4-triazolo[4,3-a]pyrimidine-6-carboxyl-ate.

Project description:In the title compound, C15H14N4O2, the triazolo-pyrimidine ring system is almost planar (r.m.s. deviation = 0.02?Å) and the phenyl ring is inclined to its mean plane by 42.45?(9)°. The carboxyl group is inclined to the triazolo-pyrimidine ring mean plane by 57.8?(3)°. In the mol-ecule, there is a short C-H?O contact involving the carbonyl O atom and an H atom of the adjacent methyl substituent. In the crystal, neighbouring mol-ecules are linked by C-H?O hydrogen bonds, forming chains propagating along [010]. There are also weak ?-? inter-actions present involving the pyridine and phenyl rings of neighbouring chains [inter-centroid distance = 3.8580?(16)?Å].

| S-EPMC4051068 | 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-(4-chloro-phen-yl)-2-methyl-5-oxo-5,6,7,8-tetra-hydro-quinoline-3-carboxyl-ate.

Project description:In the title compound, C19H18ClNO3, the non-aromatic part of the fused ring system adopts an envelope conformation with the central methyl-ene C atom as the flap. The dihedral angle between the pyridine and benzene rings is 56.98?(3)°. In the crystal, mol-ecules are linked into double layers parallel to (100) by a network of weak C-H?O inter-actions.

| S-EPMC3770395 | biostudies-literature

Ethyl 2-amino-6-benzyl-4,5,6,7-tetra-hydro-thieno[2,3-c]pyridine-3-carboxyl-ate.

Project description:In the title compound, C(17)H(20)N(2)O(2)S, the tetra-hydro-pyridine ring adopts an envelope conformation with the N atom at the flap position; the phenyl ring makes a dihedral angle of 81.06?(10)° with the thio-phene ring. The amino group links with the carbonyl O atom via intra-molecular N-H?O hydrogen bonding, forming a six-membered ring. In the crystal, inter-molecular N-H?O hydrogen bonds link the mol-ecules into infinite chains running along the b axis.

| S-EPMC3050265 | biostudies-literature

Ethyl 2-amino-7,7-dimethyl-2',5-dioxo-spiro-[5,6,7,8-tetra-hydro-4H-chromene-4,3'(2'H)-1H-indole]-3-carboxyl-ate.

Project description:In the mol-ecule of the title compound, C(21)H(22)N(2)O(5), the indole system and the spiro-pyran ring are almost planar [maximum deviations of 0.0447?(17) and 0.0781?(17)?Å, respectively]; the dihedral angle between them is 84.6?(3)°. The remaining six-membered ring adopts a twisted conformation. Intra-molecular N-H?O hydrogen bonds occur. In the crystal structure, intera-molecular N-H?O and C-H?O hydrogen bonds link the mol-ecules.

| S-EPMC2979861 | biostudies-other

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

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

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

Project description:The asymmetric unit of the title compound, C(15)H(15)N(3)O(2)S, contains two independent mol-ecules corresponding to the R and S enanti-omers. The dihydro-pyrimidinone rings adopt a flattened boat conformation. One of the ethyl groups is disordered over two orientations with occupancy factors of 0.700?(7) and 0.300?(7). In the crystal structure, mol-ecules are linked by inter-molecular N-H?O hydrogen-bonding inter-actions into one-dimensional chains along the c-axis direction. The chains are further connected by N-H?S hydrogen bonds, forming a three-dimensional network.

| S-EPMC2977496 | biostudies-literature

Ethyl 4-(3-bromo-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(15)BrN(2)O(3), the dihydro-pyrimidin-one ring adopts a boat conformation. In the crystal, adjacent mol-ecules are linked through N-H?O hydrogen bonds forming an R(2) (2)(8) ring motif and generating a zigzag chain extending in [010].

| S-EPMC3011541 | 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