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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.

ABSTRACT: 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.

SUBMITTER: Nayak SK

PROVIDER: S-EPMC2970344 | biostudies-literature | 2009 Sep

REPOSITORIES: biostudies-literature

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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.

Nayak Susanta K SK Venugopala K N KN Chopra Deepak D Govender Thavendran T Kruger Hendrik G HG Maguire Glenn E M GE Guru Row T N TN

Acta crystallographica. Section E, Structure reports online 20090919 Pt 10

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. ...[more]

PMID: 21577951

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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:There are three formula units in the asymmetric unit of the title compound, C(14)H(16)N(2)O(4)·H(2)O. Mol-ecules are linked by N-H⋯O hydrogen bonds into dimers with the common R(2) (2)(8) graph-set motif. Between dimers, single N-H⋯O hydrogen bonds are formed between the other N-H group of each pyrimidine ring and the hydroxyl groups. The water mol-ecules accept O-H⋯O hydrogen bonds from the hydroxyl groups and donate hydrogen bonds to the ester groups.

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

Project description:In the organic mol-ecule of the title compound, C(14)H(16)N(2)O(3)S·H(2)O, the two rings are oriented at a dihedral angle of 84.31 (2)°. In the crystal structure, intra-molecular O-H⋯O and inter-molecular O-H⋯O, N-H⋯O, O-H⋯S and N-H⋯S hydrogen bonds are found.

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Ethyl 6-methyl-2-oxo-4-phenyl-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(14)H(16)N(2)O(3), belongs to a group of esters of 2-oxo- and 1,2,3,4-tetra-hydro-pyrimidine-5-carboxylic acids, which exhibit a wide spectrum of biological activities. The dihydro-pyrimidine ring adopts a screw-boat conformation. The crystal packing is stabilized by strong N-H?O and weak C-H?O inter-molecular hydrogen bonds. An intra-molecular C-H?O hydrogen bond is also present.

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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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Methyl 4-(3-eth-oxy-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(15)H(18)N(2)O(5)·H(2)O, the pyrimidine ring adopts a flattened-boat conformation. The eth-oxy group attached to the benzene ring is in an extended conformation. The oxopyrimidine mol-ecules are linked into centrosymmetric R(2) (2)(20) dimers by O-H⋯O hydrogen bonds. The dimers are linked by N-H⋯O hydrogen bonds, forming a two-dimensional network parallel to the bc plane. Adjacent networks are cross-linked via N-H⋯O and O-H⋯O hydrogen bonds involving the water mol-ecules.

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

Project description:The asymmetric unit of the title compound, C(12)H(14)N(2)O(4), contains two independent mol-ecules. In one independent mol-ecule, the furanyl fragment is rotationally disordered between two orientations in a 0.625?(6):0.375?(6) ratio. In the crystal, inter-molecular pyrimidine-pyrimidinone N-H?O hydrogen bonds link the mol-ecules into centrosymmetric tetra-mers, which are further associated into ribbons extending in [010] via weak inter-molecular pyrimidine-carboxyl N-H?O hydrogen bonds.

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Ethyl 1,6-dimethyl-2-oxo-4-(quinolin-4-yl)-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

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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Ethyl 4-(3-bromo-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(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].

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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-[3,5-bis-(trifluoro-meth-yl)phen-yl]-6-methyl-2-oxo-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

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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