Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

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

ABSTRACT: 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??(arene) inter-actions link pairs of mol-ecules into centrosymmetric dimers.

SUBMITTER: Yang XH

PROVIDER: S-EPMC2959735 | biostudies-literature | 2008 Oct

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

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

Yang Xu-Hong XH Wu Ming-Hu MH

Acta crystallographica. Section E, Structure reports online 20081031 Pt 11

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. ...[more]

PMID: 21581094

Similar Datasets

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

Project description: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.

| S-EPMC4555403 | 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

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

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

3-(2-Amino-ethyl)-2-anilinoquinazolin-4(3H)-one methanol hemisolvate.

Project description:The title methanol hemisolvated quinazolin-(3H)-one, C(16)H(16)N(4)O·0.5CH(3)OH, has an anilino substituent in the 2-position and an amino-ethyl substituent in the 3-position of the planar fused-ring system (r.m.s. deviation = 0.019 Å). The anilino N atom donates an intramolecular hydrogen bond to the amino-ethyl N atom. The mol-ecule and the solvent methanol mol-ecule are linked by N-H⋯N, N-H⋯O and O-H⋯O hydrogen bonds. The methanol mol-ecule is disordered over two equally occupied positions about a twofold rotation axis.

| S-EPMC2971964 | biostudies-literature

3-(2-Amino-eth-yl)-2-[4-(trifluoro-meth-oxy)anilino]quinazolin-4(3H)-one.

Project description:In the title compound, C(17)H(15)F(3)N(4)O(2), the dihedral angle between the trifluoro-meth-oxy-substituted benzene ring and the pyrimidinone ring is 45.1?(5)°, while that between the fused benzene ring and the pyrimidinone ring is 0.67?(1)°. Part of one of the benzene rings and its trifluoro-meth-oxy substituent are disordered over two positions of approximately equal occupancy (0.51:0.49). Inter-molecular N-H?O and N-H?N hydrogen bonds contribute to the stability of the crystal structure. A weak intra-molecular C-H?F contact is also found. In addition, ?-? stacking inter-actions, with centroid-centroid distances in the range 3.673?(6)-3.780?(8)?Å, and weak C-H?? inter-actions are also observed.

| S-EPMC3006720 | 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