Browse
Submit Data
Databases
API
Help

Dataset Information

28 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Crystal structure of 3-amino-2-ethyl-quinazolin-4(3H)-one.

ABSTRACT: The mol-ecule of the title compound, C10H11N3O, is planar, including the ethyl group, as indicated by the N-C-C-C torsion angle of 1.5?(2)°. In the crystal, inversion-related mol-ecules are stacked along the a axis. Mol-ecules are oriented head-to-tail and display ?-? inter-actions with a centroid-to-centroid distance of 3.6664?(8)?Å. N-H?O hydrogen bonds between mol-ecules generate a 'step' structure through formation of an R 2 (2)(10) ring.

SUBMITTER: El-Hiti GA

PROVIDER: S-EPMC4555403 | biostudies-literature | 2015 Sep

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Crystal structure of 3-amino-2-ethyl-quinazolin-4(3H)-one.

El-Hiti Gamal A GA Smith Keith K Hegazy Amany S AS Baashen Mohammed M Kariuki Benson M BM

Acta crystallographica. Section E, Crystallographic communications 20150806 Pt 9

The mol-ecule of the title compound, C10H11N3O, is planar, including the ethyl group, as indicated by the N-C-C-C torsion angle of 1.5 (2)°. In the crystal, inversion-related mol-ecules are stacked along the a axis. Mol-ecules are oriented head-to-tail and display π-π inter-actions with a centroid-to-centroid distance of 3.6664 (8) Å. N-H⋯O hydrogen bonds between mol-ecules generate a 'step' structure through formation of an R 2 (2)(10) ring. ...[more]

PMID: 26396885

Similar Datasets

Crystal structure of 3-amino-2-propyl-quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C11H13N3O, the propyl group is almost perpendicular to the quinazolin-4(3H)-one mean plane, making a dihedral angle of 88.98 (9)°. In the crystal, mol-ecules related by an inversion centre are paired via π-π overlap, indicated by the short distances of 3.616 (5) and 3.619 (5) Å between the centroids of the aromatic rings of neighbouring mol-ecules. Inter-molecular N-H⋯N and N-H⋯O hydrogen bonds form R 6 (6)(30) rings and C(5) chains, respectively, generating a three-dimensional network. Weak C-H⋯O inter-actions are also observed.

| S-EPMC4571413 | biostudies-literature

3-(2-Amino-ethyl)-2-(4-fluoroanilino)-quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C(16)H(15)FN(4)O, the dihedral angle between the fluoro-substituted benzene ring and the pyrimidinone ring is 52.34 (7)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.30 (6)°. An intra-molecular N-H⋯N hydrogen bond may, in part, influence the conformation of the mol-ecule. In the crystal structure, inter-molecular N-H⋯N hydrogen bonds and weak C-H⋯π(arene) inter-actions link pairs of mol-ecules into centrosymmetric dimers.

| S-EPMC2959735 | biostudies-literature

3-(2-Hydroxy-ethyl)-2-(p-tolyl-amino)-quinazolin-4(3H)-one.

Project description:In the title compound, C(17)H(17)N(3)O(2), the quinazolinone ring system is essentially planar. The benzene ring is twisted with respect to it by a dihedral angle of 32.7 (5)°. The mol-ecular conformation is stabilized by an N-H⋯O hydrogen bond, and the crystal structure is stabilized by inter-molecular O-H⋯N inter-actions.

| S-EPMC2967952 | biostudies-literature

3-(2-Amino-ethyl)-2-(4-chloro-anilino)-quinazolin-4(3H)-one methanol 0.75-solvate.

Project description:In the asymmetric unit of the title compound, C(16)H(15)ClN(4)O·0.75CH(3)OH, there are two independent quinazolin-4(3H)-one mol-ecules and one and a half methanol mol-ecules. One of the methanol mol-ecules is disordered over two positions with equal occupancies. The dihedral angles between the quinazoline ring system and the chloro-benzene ring in the two quinazolin-4(3H)-one mol-ecules are essentially the same, at 39.83 (1) and 39.84 (1)°. Intra-molecular N-H⋯N and O-H⋯O, and inter-molecular N-H⋯O and N-H⋯N hydrogen bonds are observed. In addition, π-π stacking inter-actions, with centroid-to-centroid distances of 3.654 (1), 3.766 (1) and 3.767 (1) Å, and weak C-H⋯π inter-actions, are observed.

| S-EPMC2968094 | biostudies-literature

2-(4-Fluoro-anilino)-3-(2-hydroxy-ethyl)quinazolin-4(3H)-one.

Project description:The mol-ecular and crystal structures of the title compound, C(16)H(14)FN(3)O(2), are stabilized by intra-molecular N-H?O and inter-molecular O-H?O hydrogen bonds. The existence of non-classical intra-molecular C-H?N hydrogen bonds provides a dihedral angle between the fluoro-substituted benzene and pyrimidinone rings of 7.9?(1)°.

| S-EPMC2968625 | biostudies-literature

2-Ethyl-3-[(R)-2-phenyl-butanamido]-quinazolin-4(3H)-one monohydrate.

Project description:In the title compound, C20H21N3O2·H2O (EQR·H2O), the quinazoline ring system forms dihedral angles of 53.1 (1) and 85.6 (1)° with the phenyl ring and the amide link, respectively. In the crystal, O-H⋯O hydrogen bonds link two EQR and two water mol-ecules into a centrosymmetric R 4 (4)(18) ring motif. N-H⋯O hydrogen bonds further link these hydrogen-bonded fragments into columns extending in [010].

| S-EPMC3998561 | biostudies-literature

2-(4-Chloro-anilino)-3-(2-hydroxy-ethyl)quinazolin-4(3H)-one.

Project description:In the title mol-ecule, C(16)H(14)ClN(3)O(2), the dihedral angle between the chloro-phenyl and pyrimidinone rings is 14.8 (1)°, while the dihedral angle between the fused benzene ring and the pyrimidinone ring is 3.8 (1)°. In the crystal structure, intra-molecular N-H⋯O hydrogen bonds, together with inter-molecular O-H⋯O hydrogen-bonding inter-actions, are present.

| S-EPMC2959957 | biostudies-literature

2,3-Di-methyl-quinazolin-4(3H)-one.

Project description:The non-H atoms of the title mol-ecule, C10H10N2O, are essentially coplanar, with a maximum deviation of 0.046?(4)?Å for the O atom. In the crystal, mol-ecules are linked by weak C-H?O hydrogen bonds, forming chains along [010]. In addtion, weak C-H?? inter-actions and ?-? stacking inter-actions between benzene and pyrimidine rings, with a centroid-centroid distance of 3.730?(3)?Å, link the chains, forming a two-dimensional network parallel to (001).

| S-EPMC4120575 | biostudies-literature

Crystal structure of 3-(4-hy-droxy-phen-yl)-2-[(E)-2-phenyl-ethen-yl]quinazolin-4(3H)-one.

Project description:The title compound, C22H16N2O2 {systematic name: 3-(4-hy-droxy-phen-yl)-2-[(E)-2-phenyl-ethen-yl]quinazolin-4(3H)-one}, consists of a substituted 2-[(E)-2-aryl-ethen-yl]-3-aryl-quinazolin-4(3H)-one skeleton. The substituents at the ethyl-ene fragment are located in trans positions. The phenyl ring is inclined to the quinazolone ring by 26.44 (19)°, while the 4-hy-droxy-phenyl ring is inclined to the quinazolone ring by 81.25 (8)°. The phenyl ring and the 4-hy-droxy-phenyl ring are inclined to one another by 78.28 (2)°. In the crystal, mol-ecules are connected via O-H⋯O hydrogen bonds, forming a helix along the a-axis direction. The helices are linked by C-H⋯π inter-actions, forming slabs parallel to (001).

| S-EPMC4910336 | biostudies-literature

Crystal structure of 2-ethyl-quinazoline-4(3H)-thione.

Project description:In the title compound, C10H10N2S, all non-H atoms are almost coplanar [maximum deviation = 0.103 (1) Å]. In the crystal, N-H⋯S inter-actions form R 2 (2)(8) rings linking pairs of mol-ecules related by inversion. The mol-ecular pairs are stacked along [100]. A herringbone arrangement of pairs in the [010] direction forms layers parallel to (010).

| S-EPMC4186129 | 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