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5-Acetyl-4-(4-methoxy-phen-yl)-6-methyl-3,4-dihydro-pyrimidin-2(1H)-one.

ABSTRACT: In the title mol-ecule, C(14)H(16)N(2)O(3), the heterocyclic ring adopts a flattened boat conformation, and the plane through its four coplanar atoms makes a dihedral angle of 89.65 (7)° with the benzene ring. The non-H atoms of the carbonyl, acetyl and methyl groups are nearly coplanar with the attached heterocyclic ring. Inter-molecular N-H⋯O and C-H⋯O hydrogen bonds are present in the crystal structure.

SUBMITTER: Chitra S

PROVIDER: S-EPMC2967942 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-Acetyl-4-(2-chloro-phen-yl)-6-methyl-3,4-dihydro-pyrimidin-2(1H)-one.

Project description:In the title mol-ecule, C(13)H(13)ClN(2)O(2), the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 89.16 (5)° with the benzene ring, which adopts an axial orientation. The carbonyl, acetyl and methyl groups each have an equatorial orientation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds lead to a tape motif. The H atoms of the methyl group at position 6 are disordered over two positions of opposite orientation.

| S-EPMC2960013 | biostudies-literature

5-Benzoyl-4-(4-fluoro-phen-yl)-3,4-dihydro-pyrimidin-2(1H)-one.

Project description:In the title mol-ecule, C(17)H(13)FN(2)O(2), the 3,4-dihydro-pyrimidine ring adopts a flattened sofa conformation with the flap atom (which bears the fluoro-phenyl substituent) deviating from the plane defined by the remaining five ring atoms by 0.281 (2) Å. This plane forms dihedral angles of 85.98 (6) and 60.63 (6)° with the 4-fluoro-phenyl and benzoyl-phenyl rings, respectively. The dihedral angle between the 4-fluoro-phenyl group and the benzene ring is 71.78 (6)°. In the crystal, N-H⋯O hydrogen bonds link mol-ecules into inversion dimers that are further connected by another N-H⋯O inter-action into a two-dimensional supra-molecular structure parallel to (101).

| S-EPMC3569257 | biostudies-literature

4-[3,4-Dimethyl-1-(4-methyl-phen-yl)-5-oxo-4,5-dihydro-1H-pyrazol-4-yl]-3,4-dimethyl-1-(4-methyl-phen-yl)-4,5-dihydro-1H-pyrazol-5-one.

Project description:In the title compound, C(24)H(26)N(4)O(2), the complete mol-ecule is generated by the application of twofold symmetry. The pyrazole ring is approximately planar [r.m.s. deviation = 0.026 Å] and the benzene ring is twisted out of this plane [dihedral angle = 21.94 (7)°]. A twist in the mol-ecule about the central C-C bond [1.566 (3) Å] is also evident [C-C-C-C torsion angle = 44.30 (14)°]. Supra-molecular layers in the bc plane are formed in the crystal packing via C-H⋯O and C-H⋯π inter-actions.

| S-EPMC3343962 | biostudies-literature

5-Acetyl-4-(4-methoxy-phen-yl)-6-methyl-3,4-dihydro-pyrimidine-2(1H)-thione.

Project description:In the title mol-ecule, C(14)H(16)N(2)O(2)S, the heterocyclic ring adopts an envelope conformation with the plane through the five coplanar atoms making a dihedral angle of 88.99?(4)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H?S, N-H?O, C-H?O and C-H?S hydrogen bonds are found in the crystal structure.

| S-EPMC2972144 | biostudies-other

5-Acetyl-4-(2-chloro-phen-yl)-6-methyl-3,4-dihydro-pyrimidine-2(1H)-thione.

Project description:In the title mol-ecule, C(13)H(13)ClN(2)OS, the heterocyclic ring adopts a flattened boat conformation with the plane through the four coplanar atoms making a dihedral angle of 85.6?(1)° with the benzene ring, which adopts an axial orientation. The thionyl, acetyl and methyl groups all have equatorial orientations. Inter-molecular N-H?O, N-H?S and C-H?S hydrogen bonds are found in the crystal structure. A weak C-H?? inter-action involving the benzene ring also occurs.

| S-EPMC2972027 | biostudies-literature

5-Acetyl-4-(4-chloro-phen-yl)-6-methyl-3,4-dihydro-pyrimidine-2(1H)-thione.

Project description:In the title mol-ecule, C(13)H(13)ClN(2)OS, the heterocyclic ring adopts a flattened boat conformation, and the plane through the four coplanar atoms makes a dihedral angle of 87.92?(10)° with the benzene ring. The thione, acetyl and methyl groups have equatorial orientations with respect to the attached heterocyclic ring. The chloro-phenyl group has an axial orientation. Inter-molecular N-H?O, N-H?S and C-H?O hydrogen bonds are found in the crystal structure.

| S-EPMC2968427 | biostudies-literature

6,7-Dihydro-4-(4-methoxy-phen-yl)-3-methyl-6-oxo-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carbonitrile.

Project description:In the title compound, C(21)H(16)N(4)O(2), the dihedral angle between the meth-oxy-substituted benzene ring and the ring system formed by the pyridinone ring and the pyrazole ring is 57.4?(1)°, and that between the unsubstituted phenyl ring and the ring system is 135.6?(1)°. In the crystal structure, mol-ecules are linked together via inter-molecular N-H?O hydrogen bonds.

| S-EPMC2959259 | biostudies-literature

4,4,6-Trimethyl-1-(3-methyl-phen-yl)-3,4-dihydro-pyrimidine-2(1H)-thione.

Project description:The asymmetric unit of the title compound, C(14)H(18)N(2)S, contains two independent and conformationally similar mol-ecules, which form cyclic dimers via inter-molecular hydrogen bonds of the type N-H?S [graph set R(2) (2)(8)]. The structure is iso-morphous with that of one of the polymorphs of 4,4,6-tri-methyl-1-phenyl-3,4-dihydro-pyrimidine-2(1H)-thione [Yam-in et al. (2005 ?). Acta Cryst. E61, o55-o57].

| S-EPMC2983710 | biostudies-literature

1-Amino-5-(4-methyl-benzo-yl)-4-(4-methyl-phen-yl)pyrimidin-2(1H)-one.

Project description:In the title compound, C(19)H(17)N(3)O(2), the dihedral angles between the pyrimidine ring and the two benzene rings are 34.87 (12) (for the directly-bonded ring) and 69.57 (12)°. An intra-molecular N-H⋯O hydrogen bond occurs. The crystal packing features inter-molecular N-H⋯O hydrogen bonds.

| S-EPMC3238961 | biostudies-literature

2-(4-Methoxy-phen-yl)-4,5-dihydro-1H-imidazole.

Project description:In the title mol-ecule, C(10)H(12)N(2)O, the dihedral angle between the benzene and imidazole rings is 14.86?(16)°. The approximately planar arrangement of the mol-ecule results in a distance of 2.54?Å between an ortho-H atom of the benzene ring and the double-bonded N atom of the imidazole ring. In the crystal structure, symmetry-related mol-ecules are linked by inter-molecular N-H?N hydrogen bonds into one-dimensional chains extending along the a axis.

| S-EPMC2968807 | biostudies-literature

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