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6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phenyl-eth-oxy)meth-yl]pyrimidine-2,4(1H,3H)dione.

ABSTRACT: In the title pyrimidine derivative, C(24)H(28)N(2)O(3), the uracil unit is essentially planar with an r.m.s. deviation of 0.0054 (1) Å for the eight non-H atoms. The pyrimidine ring is tilted by a dihedral angle of 77.08 (7)° with respect to the aromatic ring of the 3,5-dimethyl-benzyl substituent, whereas it is nearly parallel to the benzene ring of the pheneth-oxy-methyl unit, with a dihedral angle of 8.17 (8)°. An intra-molecular C-H⋯O hydrogen bond generates an S(6) ring motif. In the crystal, mol-ecules are linked by a pair of amide-uracil N-H⋯O hydrogen bonds into an inversion R(2) (2)(8) dimer. These dimers are stacked along the b axis through π-π inter-actions with a centroid-centroid distance of 3.9517 (8) Å. Weak C-H⋯π inter-actions are also present.

SUBMITTER: El-Brollosy NR

PROVIDER: S-EPMC3343994 | biostudies-literature |

REPOSITORIES: biostudies-literature

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6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(2-phen-oxy-eth-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The six-membered ring of the uracil part of the title compound, C(24)H(28)N(2)O(4), is nearly planar (r.m.s. deviation = 0.013?Å); the aromatic ring of the 3,5-dimethyl-benzyl substitutent is aligned at 85.4?(1)° with respect to this mean plane. The phenyl ring of the substituent at the 1-position takes up two orientations in a 1:1 ratio. In the crystal, two mol-ecules are liked by a pair of N-H?O hydrogen bonds, generating a centrosymmetric hydrogen-bonded dimer.

| S-EPMC3247578 | biostudies-literature

6-(3,5-Dimethyl-benz-yl)-5-ethyl-1-[(3-phenyl-prop-oxy)meth-yl]-1,2,3,4-tetra-hydro-pyrimidine-2,4-dione.

Project description:The pyrimidine ring of the title compound, C(25)H(30)N(2)O(3), is approximately planar (r.m.s. deviation = 0.003?Å); the C atom at the 5-position deviates by 0.012?(3)?Å from the mean plane and the C atom at the 6-position by 0.038?(3)?Å. In the mol-ecule, the pyrimidine ring is oriented at 86.72?(9) and 59.75?(9)° with respect to the two benzene rings, and the two benzene rings are inclined to each other at 58.35?(9)°. In the crystal, the amino group is hydrogen-bond donor to the exocyclic O atom at the 4-position of an adjacent mol-ecule, the hydrogen bond generating an inversion dimer.

| S-EPMC3275006 | 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.

| S-EPMC2980275 | biostudies-other

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.

| S-EPMC3344008 | biostudies-other

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.

| S-EPMC3006960 | biostudies-literature

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

Project description:In the crystal structure of the title mol-ecule, C(26)H(32)N(2)O(2), the six methyl groups are disordered over two positions, with site-occupancy ratios of 0.665?(8):0.335?(8) and 0.639?(8):0.361?(8). The central pyrimidine ring is almost planar with an r.m.s. deviation of 0.009?Å. The dihedral angles formed by the two benzene rings with the pyrimidine ring are 70.70?(8) and 88.02?(9)°. The dihedral angle between two benzene rings is 46.67?(10)°.

| S-EPMC3151810 | biostudies-other

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.

| S-EPMC2960636 | biostudies-literature

(E)-6-Amino-1,3-dimethyl-5-[(pyridin-2-yl-methyl-idene)amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:In the title compound, C(12)H(13)N(5)O(2), a Schiff-base-derived chelate ligand, the non-aromatic heterocycle and its substituents essentially occupy one common plane (r.m.s. of fitted non-H atoms = 0.0503?Å). The N=C bond is E-configured. Intra-cyclic angles in the pyridine moiety cover the range 117.6?(2)-124.1?(2)°. Intra- and inter-molecular N-H?N and N-H?O hydrogen bonds are observed in the crystal structure, as are intra- and inter-molecular C-H?O contacts which, in total, connect the mol-ecules into a three-dimensional network. The shortest ring-centroid-to-ring-centroid distance of 3.5831?(14)?Å is between the two different types of six-membered rings.

| S-EPMC3200715 | biostudies-literature

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.

| S-EPMC2961032 | biostudies-literature

6-Amino-1,3-dimethyl-5-[(E)-2-(methyl-sulfan-yl)benzyl-idene-amino]-pyrimidine-2,4(1H,3H)-dione.

Project description:The title compound, C(14)H(16)N(4)O(2)S, is a Schiff base derivative of 2-(methyl-sulfan-yl)benzaldehyde. The configuration about the C=N double bond is E. The heterocyclic ring is essentially planar (τ = 3.1°) and makes a dihedral angle of 12.24 (7)° with the benzene ring. An intra-molecular N-H⋯S hydrogen bond is observed. In the crystal, N-H⋯O and C-H⋯O hydrogen bonds link mol-ecules into layers perpendicular to [101]. The closest distance between the centroids of two heterocyclic rings was found to be 3.5268 (8) Å.

| S-EPMC3151916 | biostudies-literature

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