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

ABSTRACT: 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.

SUBMITTER: Yang XH

PROVIDER: S-EPMC2968094 | biostudies-literature |

REPOSITORIES: biostudies-literature

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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-(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-Anilino-3-(2-hy-droxy-phen-yl)quinazolin-4(3H)-one methanol monosolvate.

Project description:In the title compound, C(20)H(15)N(3)O(2)·CH(3)OH, the quinazolin-one ring system is approximately planar, the dihedral angle between the pyrimidinone ring and the adjacent benzene ring being 1.73?(6)°. The pyrimidinone ring makes dihedral angles of 77.58?(6) and 29.62?(6)°, respectively, with the hy-droxy-phenyl and phenyl rings. In the crystal, the components are connected by O-H?O and C-H?O hydrogen bonds, forming a zigzag chain along the b axis.

| S-EPMC3008070 | biostudies-literature

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 ?-? 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-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??(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

2-[2-(2-Anilino-4-oxo-3,4-dihydro-quinazolin-3-yl)phen-oxy]-3-phenyl-quinazolin-4(3H)-one methanol hemisolvate.

Project description:In the title compound, C(34)H(23)N(5)O(3)·0.5CH(3)OH, each pyrimid-in-one heterocycle and its adjacent benzene ring are almost coplanar, making dihedral angles of 0.69?(13) and 1.87?(13)°. The lower pyrimidinone ring makes a dihedral angle of 40.41?(15)° with the -NH- bonded phenyl ring. O-H?O hydrogen bonds and weak C-H?? inter-actions are observed in the crystal structure. The methanol solvent molecule is disordered over two positions of equal occupancy.

| S-EPMC3007481 | 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

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-Chloro-anilino)isobenzofuran-1(3H)-one.

Project description:In the mol-ecule of the title compound, C(14)H(10)ClNO(2), the essentially planar phthalide group is oriented at a dihedral angle of 59.43 (4)° with respect to the substituted aromatic ring. In the crystal structure, inter-molecular C-H⋯O and N-H⋯O hydrogen bonds link the mol-ecules, generating R(4) (4)(21) ring motifs to form a three-dimensional network.

| S-EPMC2960952 | biostudies-literature

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