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Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-4-(di-methyl-amino)-styr-yl]pyrimidine.

ABSTRACT: In the title compound, C28H34N4S, the dihedral angles between the pyrimidine ring and the pendant 4-(di-methyl-amino)-benzene rings are 14.20 (5) and 14.56 (4)°. The butyl side chain adopts an anti conformation [C-C-C-C = -171.53 (13)°]. No directional inter-actions beyond van der Waals contacts occur in the crystal structure The title mol-ecule has a D-A-D structure, in which the pyrimidine ring is the electron-withdrawing part and the 4-(di-methyl-amino)-benzene rings are the electron-donating parts.

SUBMITTER: Song J

PROVIDER: S-EPMC4719932 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Crystal structure of 2-butyl-sulfanyl-4,6-bis-[(E)-styr-yl]pyrimidine.

Project description:In the title compound, C24H24N2S, the dihedral angles between the central pyrimidine ring and pendant benzene rings are 18.46 (6) and 5.95 (6)°. The butyl-sulfanyl side chain adopts a twisted conformation [S-C-C-C = 177.34 (10)° and C-C-C-C = 67.68 (18)°]. No directional inter-actions beyond typical van der Waals contacts could be identified in the crystal.

| S-EPMC4420047 | biostudies-literature

Crystal structure of 4,6-bis-[(E)-4-bromo-styr-yl]-2-(butyl-sulfan-yl)pyrimidine.

Project description:In the title compound, C24H22Br2N2S, the dihedral angles between the central pyrimidine ring and the pendant bromo-benzene rings are 11.02?(11) and 13.20?(12)°. The butyl side chain adopts a gauche conformation [C-C-C-C = -67.4?(4)°]. In the crystal, weak aromatic ?-? stacking is observed between the pyrimidine ring and one of the benzene rings [centroid-centroid separation = 3.6718?(17)?Å].

| S-EPMC4257452 | biostudies-literature

4,6-Bis[4-(benzyl-sulfan-yl)styr-yl]-2-(methyl-sulfan-yl)pyrimidine.

Project description:The title compound, C(35)H(30)N(2)S(3), has been synthesized by a solvent-free reaction. The mol-ecule exhibits an E,E configuration, the benzene rings and pyrimidine rings being located on the opposite sides of the C=C bonds. The centroid-centroid separation of 3.5808 (17) Å indicates the existence of π-π stacking between nearly parallel pyrimidine and benzene rings of adjacent mol-ecules.

| S-EPMC2915314 | biostudies-literature

Crystal structure of 4,6-di-chloro-5-methyl-pyrimidine.

Project description:The title compound, C5H4Cl2N2, is essentially planar with an r.m.s. deviation for all non-H atoms of 0.009 Å. The largest deviation from the mean plane is 0.016 (4) Å for an N atom. In the crystal, mol-ecules are linked by pairs of C-H⋯N hydrogen bonds, forming inversion dimers, enclosing an R (2) 2(6) ring motif.

| S-EPMC4719985 | biostudies-literature

2-Amino-4,6-di-methyl-pyrimidine-sorbic acid (1/1).

Project description:In the crystal of the title compound, C6H9N3·C6H8O2, the 2-amino-4,6-di-methyl-pyrimidine and sorbic acid mol-ecules are linked through N-H⋯O and O-H⋯N hydrogen bonds, which generate a cyclic bimolecular heterosynthon with an R 2 (2)(8) graph-set motif. Further, two inversion-related pyrimidine mol-ecules are base-paired via a pair of N-H⋯N hydrogen bonds, forming a cyclic bimolecular homosynthon with a graph-set of R 2 (2)(8). A discrete hetero tetra-meric supra-molecular unit along the b axis is formed by the fusion of two heterosynthons and one homosynthon. An aromatic π-π inter-action [centroid-centroid distance = 3.7945 (16) Å] is observed between these tetra-meric units.

| S-EPMC3793739 | biostudies-literature

Crystal structure of 4,6-di-amino-2-sulfanyl-idene-1,2-di-hydro-pyridine-3-carbo-nitrile.

Project description:The title compound, C6H6N4S, crystallizes with two independent mol-ecules, A and B, in the asymmetric unit. Both independent mol-ecules are almost planar [maximum deviations of 0.068 (6) Å in mol-ecule A and 0.079 (6) Å in mol-ecule B]. In the crystal, mol-ecules A and B are linked by N-H⋯S, N-H⋯N and C-H⋯S hydrogen bonds, forming a three-dimensional network.

| S-EPMC4186145 | biostudies-literature

2-Methyl-4,6-bis-(1-methyl-hydrazino)pyrimidine.

Project description:In the title compound, C(7)H(14)N(6), the amine groups of the two methyl-hydrazino substituents are orientated in the opposite direction to the methyl substituent at the 2-position of the pyrimidine ring. The mol-ecule is almost planar with only the two amine N atoms lying substanti-ally out of the mean plane of the pyrimidine ring [by 0.1430?(2) and 0.3092?(2)?Å]. The H atoms on these amine groups point inwards towards the aromatic ring, such that the lone pair of electrons points outwards from the mol-ecule. Each mol-ecule is linked to two others through N-H?N hydrogen bonds between the two amino groups, forming a one-dimensional chain in the [010] direction. Offset face-to-face ?-? stacking inter-actions between the pyrimidine rings organize these chains into a two-dimensional array [centroid-centroid distance = 3.789?(2)?Å].

| S-EPMC2969452 | biostudies-literature

Crystal structure of (E)-2-amino-4-methyl-sulfanyl-6-oxo-1-{[(thiophen-2-yl)-methyl-idene]-amino}-1,6-di-hydro-pyrimidine-5-carbo-nitrile.

Project description:The title compound, C11H9N5OS2, a 1-thio-phen-2-yl-methyl-ene-amino-pyrimidine derivative, displays an essentially planar C-NH2 group. The conformation across the N=C bond linking the pyrimidine and thienyl groups is E. The pyrimidine and thienyl ring systems subtend an inter-planar angle of 42.72 (5)°. In the crystal, mol-ecules are linked by N-H⋯Nnitrile and N-H⋯O=C hydrogen bonds, forming chains parallel to the b axis.

| S-EPMC4644996 | biostudies-literature

5-{[4-(Di-methyl-amino)-phen-yl]ethyn-yl}pyrimidine-1,2,3,5-tetra-fluoro-4,6-di-iodo-benzene (1/2).

Project description:The treatment of 5-{[4-(di-methyl-amino)-phen-yl]ethyn-yl}pyrimidine with a threefold excess of 1,2,3,5-tetra-fluoro-4,6-di-iodo-benzene in di-chloro-methane solution led to the formation of the unexpected 1:2 title co-crystal, C14H13N3·2CF4I2. In the extended structure, two unique C-I⋯N halogen bonds from one of the 1,2,3,5-tetra-fluoro-4,6-di-iodo-benzene mol-ecules to the pyrimidine N atoms of the 5-{[4-(di-methyl-amino)-phen-yl]ethyn-yl}pyrimidine mol-ecule generate [110] chains and layers of these chains are π-stacked along the a-axis direction. The second 1,2,3,5-tetra-fluoro-4,6-di-iodo-benzene mol-ecule resides in channels formed parallel to the a-axis direction between stacks of 5-{[4-(di-methyl-amino)-phen-yl]ethyn-yl}pyrimidine mol-ecules and inter-acts with them via C-I⋯π(alkyne) contacts.

| S-EPMC9462022 | biostudies-literature

Crystal structures of (<i>E</i>)-2-amino-4-methyl-sulfanyl-6-oxo-1-(1-phenyl-ethyl-idene-amino)-1,6-di-hydro-pyrimidine-5-carbo-nitrile and (<i>E</i>)-2-amino-4-methyl-sulfanyl-6-oxo-1-[1-(pyridin-2-yl)ethyl-idene-amino]-1,6-di-hydro-pyrimidine-5-carbo-nitrile.

Project description:The title compounds 3a, C14H13N5OS, and 3b, C13H12N6OS, both show an E configuration about the N=C bond and a planar NH2 group. The mol-ecules, which only differ in the presence of a phenyl (in 3a) or pyridyl (in 3b) substituent, are closely similar except for the different orientations of these groups. The amino hydrogen atoms form classical hydrogen bonds; in 3a the acceptors are the oxygen atom and the cyano nitro-gen atom, leading to ribbons of mol-ecules parallel to the b axis, whereas in 3b the acceptors are the oxygen atom and the pyridyl nitro-gen, leading to a layer structure perpendicular to (01).

| S-EPMC8100259 | biostudies-literature

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