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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 | 2015 Dec

REPOSITORIES: biostudies-literature

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

Song Jingbao J Zhou Qiang Q Wang Aijian A

Acta crystallographica. Section E, Crystallographic communications 20151121 Pt 12

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 ...[more]

PMID: 26870560

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

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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.

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Crystal structure of 5,5'-[(4-fluoro-phen-yl)methyl-ene]bis-[6-amino-1,3-di-methyl-pyrimidine-2,4(1H,3H)-dione].

Project description:In the title mol-ecule, C19H21FN6O4, the dihedral angles between the benzene ring and essentially planar pyrimidine rings [maximum deviations of 0.036 (2) and 0.056 (2) Å] are 73.32 (7) and 63.81 (8)°. The dihedral angle between the mean planes of the pyrimidine rings is 61.43 (6)°. In the crystal, N-H⋯O hydrogen bonds link mol-ecules, forming a two-dimensional network parallel to (001) and in combination with weak C-H⋯O hydrogen bonds, a three-dimensional network is formed. Weak C-H⋯π inter-actions and π-π inter-actions, with a centroid-centroid distance of 3.599 (2) Å are also observed.

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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).

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