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5-Fluoro-1-(penta-noyl)pyrimidine-2,4(1H,3H)-dione.

ABSTRACT: The penta-noyl group and the 5-fluoro-uracil moiety of the title compound, C(9)H(11)FN(2)O(3), are essentially coplanar, with the penta-noyl carbonyl group oriented towards the ring CH group and away from the nearer ring carbonyl group. In the crystal structure, two inversion-related mol-ecules form a dimer structure, in which two N-H?O hydrogen bonds generate an inter-molecular R(2) (2)(8) ring. In addition, there are intra- and inter-molecular C-H?O inter-actions.

SUBMITTER: Lehmler HJ

PROVIDER: S-EPMC2960789 | biostudies-literature |

REPOSITORIES: biostudies-literature

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5-Fluoro-1-(3-metylbutano-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:The 3-methyl-butanoyl group and the 5-fluoro-uracil unit of the title compound, C(9)H(11)FN(2)O(3), are essentially coplanar, with the carbonyl group oriented towards the ring CH group and away from the nearer ring carbonyl group. The 3-methyl-butanoyl (C=)C-N-C=O torsion angle of 9.6 (2)° is comparable to that in structurally related compounds. In the solid state, two inversion-related mol-ecules form N-H⋯O hydrogen bonds to generate an inter-molecular R(2) (2)(8) ring. The crystal structure also diplays intra- and inter-molecular C-H⋯O inter-actions.

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6-(Trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione monohydrate.

Project description:The title compound, C(5)H(3)F(3)N(2)O(2)·H(2)O, was prepared by the reaction of ethyl 4,4,4-trifluoro-3-oxobutano-ate with urea. In the crystal, the 6-(trifluoro-meth-yl)pyrimidine-2,4(1H,3H)-dione and water mol-ecules are linked by N-H⋯O and O-H⋯O hydrogen bonds. A ring dimer structure is formed by additional inter-molecular N-H⋯O hydrogen bonds.

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5-Propyl-6-(p-tolyl-sulfan-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:In the title pymiridine-2,4-dione derivative, C14H16N2O2S, the dihedral angle between the six-membered rings is 66.69 (10)°. The mol-ecule is twisted about the Cp-S (p = pyrimidine) bond, with a C-S-C-N torsion angle of -19.57 (16)°. In the crystal, adjacent mol-ecules form inversion dimers through pairs of strong N-H⋯O hydrogen bonds, generating an R 2 (2)(8) ring motif. The dimers are connected into chains extending along the c-axis direction through additional N-H⋯O hydrogen bonds.

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Quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(8)H(6)N(2)O(2), inter-molecular N-H?O hydrogen bonds involving the amine and carbonyl groups create centrosymmetric dimers between adjacent nearly coplanar mol-ecules. These dimers are further connected by weak N-H?O hydrogen bonds, forming a two-dimensional network. Mol-ecules are packed in the crystal structure with adjacent benzene and pyrimidine rings approximately coplanar; the centroid-centroid separation is 3.863?Å and the dihedral angle between the mean planes is 0.64°, indicating the presence of weak inter-molecular face-to-face ?-? stacking inter-actions.

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Crystal structure of 6-chloro-5-iso-propyl-pyrimidine-2,4(1H,3H)-dione.

Project description:In the mol-ecule of the title compound, C7H9ClN2O2, the conformation is determined by intra-molecular C-H?O and C-H?Cl hydrogen bonds, which generate S(6) and S(5) ring motifs. The isopropyl group is almost perpendicular to the pyrimidine ring with torsion angles of -70.8?(3) and 56.0?(3)°. In the crystal, two inversion-related mol-ecules are linked via a pair of N-H?O hydrogen bonds into R 2 (2)(8) dimers; these dimers are connected into chains extending along the bc plane via an additional N-H?O hydrogen bond and weaker C-H?O hydrogen bonds. The crystal structure is further stabilized by a weak ?-? inter-action [3.6465?(10)?Å] between adjacent pyrimidine-dione rings arranged in a head-to-tail fashion, producing a three-dimensional network.

| S-EPMC4257309 | biostudies-literature

6-[(Dimethyl-amino)methyl-ene-amino]-1,3-dimethyl-pyrimidine-2,4(1H,3H)-dione dihydrate.

Project description:Uracil, the pyrimidine nucleobase, which combined with adenine forms one of the major motifs present in the biopolymer RNA, is also involved in the self-assembly of RNA. In the title compound, C(9)H(14)N(4)O(2)·2H(2)O, the asymmetric unit contains one dimethyl-amino-uracil group and two water mol-ecules. The plane of the N=C-NMe(2) side chain is inclined at 27.6?(5)° to the plane of the uracil ring. Both water mol-ecules form O-H?O hydrogen bonds with the carbonyl O atoms of the uracil group. Additional water-water hydrogen-bond inter-actions are also observed in the crystal structure. The O-H?O hydrogen bonds lead to the formation of a two-dimensional hydrogen-bonded network cage consisting of two dimethyl-amino-uracil groups and six water mol-ecules.

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3,8-Dimethyl-quinazoline-2,4(1H,3H)-dione.

Project description:In the title compound, C(10)H(10)N(2)O(2), all non-H atoms are approximately co-planar with an r.m.s. deviation of 0.016?Å. In the crystal, mol-ecules are linked into inversion dimers by pairs of N-H?O hydrogen bonds. Chains along [010] are buiilt up by ?-? inter-actions [centroid-centroid distance = 3.602?(1)?Å] between the benzene and piperazine rings of adjacent mol-ecules.

| S-EPMC3212315 | biostudies-literature

1,3-Bis(4-methyl-benz-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:In the title mol-ecule, C(20)H(20)N(2)O(2), the central pyrimidine ring forms dihedral angles of 71.9?(1) and 69.8?(1)° with the two benzene rings. In the crystal, weak inter-molecular C-H?O hydrogen bonds link mol-ecules into centrosymmetric dimers. The crystal packing exhibits also ?-? inter-actions as indicated by short distances of 3.674?(2)?Å between the centroids of the pyrimidine rings of neighbouring mol-ecules.

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1-(4-tert-Butyl-benz-yl)pyrimidine-2,4(1H,3H)-dione.

Project description:The asymmetric unit of the title compound, C(15)H(18)N(2)O(2), contains two independent mol-ecules with essentially identical geometries and conformations. The dihedral angles between the benzene and pyrimidine rings in the two mol-ecules are 89.96?(11) and 73.91?(11)°. The six methyl groups are disordered over two sets of sites, with site occupancies of 0.545?(4):0.455?(4) and 0.542?(7):0.458?(7) in the two mol-ecules. The crystal structure is stabilized by N-H?O hydrogen bonds.

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6,6'-Diamino-1,1',3,3'-tetra-methyl-5,5'-(4-chloro-benzyl-idene)bis-[pyrimidine-2,4(1H,3H)-dione].

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