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

ABSTRACT: 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].

SUBMITTER: Yuvaraj H

PROVIDER: S-EPMC3011541 | biostudies-literature | 2010 Nov

REPOSITORIES: biostudies-literature

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

Yuvaraj Haldorai H Sundaramoorthy S S Velmurugan D D Kalkhambkar Rajesh G RG

Acta crystallographica. Section E, Structure reports online 20101127 Pt 12

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]. ...[more]

PMID: 21589601

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Ethyl 4-(2,4-difluoro-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(14)F(2)N(2)O(3), the dihydro-pyrimidin-one ring adopts a flattened boat conformation. The difluoro-phenyl group is disordered over two orientations with occupancies of 0.544 (3) and 0.456 (3). The methoxy-carbonyl group is disordered over two positions with occupancies of 0.580 (8) and 0.420 (8). In the crystal, mol-ecules are linked into centrosymmetric dimers by paired N-H⋯O hydrogen bonds and the dimers are linked into a ribbon-like structure along [100] by further N-H⋯O hydrogen bonds.

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

Project description:In the title compound, C(14)H(16)N(2)O(4)·H(2)O, the dihedral angles between the planes of the 4-hydroxy-phenyl and ester groups with the plane of the six-membered tetra-hydro-pyrimidine ring are 87.3?(1) and 75.9?(1)°, respectively. The crystal structure is stabilized by O-H?O and N-H?O hydrogen bonding between the water mol-ecule and the organic functionalities.

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

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Ethyl 6-ethoxy-carbonyl-methyl-4-(2-hydroxy-phen-yl)-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(17)H(20)N(2)O(6), belongs to the monastrol-type of anti-cancer agents and was selected for crystal structure determination in order to confirm its mol-ecular structure and explore some aspects of its structure-activity relationships. The central tetra-hydro-pyrimidine ring has a flat-envelope conformation. The 4-hydroxy-phenyl group occupies a pseudo-axial position and is inclined at an angle of 87.7 (2)° to the mean plane of the heterocyclic ring. Of the two ethyl ester groups, one (in the 5-position) is in a coplanar and the other (in the 6-position) is in a perpendicular orientation with respect to the heterocyclic plane. There is a three-dimensional hydrogen-bonding network in which all hydrogen-bond donors and acceptors are involved.

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Project description:In the title compound, C(18)H(19)N(3)O(3), the tetra-hydro-pyrimidone ring adopts a distorted boat conformation. In the crystal structure, inter-molecular N-H⋯O hydrogen bonds link the mol-ecules into centrosymmetric dimers, which are further linked via inter-molecular C-H⋯π inter-actions. In addition, an intra-molecular C-H⋯O hydrogen bond occurs.

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Project description:In the title compound, C(16)H(14)F(6)N(2)O(3), the dihydro-pyrimid-in-one ring adopts an envelope conformation. In the crystal, mol-ecules are linked by N-H?O and C-H?O hydrogen bonds into a ribbon-like structure along the b axis. In the ribbon, a pair of bifurcated acceptor N-H?O and C-H?O bonds generate an R(2) (1)(6) ring motif. Adjacent ribbons are linked via C-H?F hydrogen bonds.

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Project description:In the title mol-ecule, C(20)H(18)BrFN(2)O(2)S, the pyrimidine ring adopts a flattened envelope conformation. The halogenated benzene ring is orthogonal to the planar part of the pyrimidine ring [dihedral angle = 89.05 (4)°], while the other phenyl ring is oriented at an angle of 85.14 (5)°. The ethoxy group is disordered over two orientations with site occpancies of ca 0.869 (4) and 0.131 (4). Intra-molecular C-H⋯Br and C-H⋯O hydrogen bonds generate S(5) and S(6) ring motifs. The crystal structure is stabilized by inter-molecular N-H⋯S, C-H⋯F, C-H⋯O and C-H⋯Br hydrogen bonds.

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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.

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