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2-Amino-4,6-dimethyl-pyrimidin-1-ium chloride.

ABSTRACT: In the title compound, C6H10N3(+)·Cl(-), the cation is essentially planar with an r.m.s. deviations of the fitted atoms of 0.008 Å. In the crystal, adjacent ions are linked by weak N-H⋯Cl hydrogen bonds involving the pyrimidine and amine N atoms, forming a three-dimensional network. C-H⋯π inter-actions between the methyl and pyrimidine groups and π-π stacking [centroid-centroid distance = 3.474 (1) Å] between parallel pyrimidine ring systems are also observed.

SUBMITTER: Hu HL

PROVIDER: S-EPMC3588968 | biostudies-literature |

REPOSITORIES: biostudies-literature

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4,6-Dimethyl-2-thioxo-1,2-dihydro-pyrimidin-3-ium chloride-thio-urea (1/1).

Project description:In the title compound, C(6)H(9)N(2)S(+)·Cl(-)·CH(4)N(2)S, the 4,6-di-methyl-2-thioxo-1,2-dihydro-pyrimidin-3-ium cation is proton-ated at one of the pyrimidine N atoms. The cations are bridged by the chloride anions through a pair of N-H⋯Cl hydrogen bonds. The amino groups of each thio-urea adduct inter-act with the chloride anions through a pair of N-H⋯Cl hydrogen bonds and the S atom of another thio-urea adduct through a pair of N-H⋯S hydrogen bonds. These inter-actions result in a layered hydrogen-bonded network propagating parallel to the bc plane. Except for two H atoms, all atoms are on special positions.

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Project description:In the crystal structure of the title compound, C(6)H(10)N(3) (+)·C(7)H(2)I(3)O(2) (-)·C(7)H(3)I(3)O(2), two R(2) (2)(8) motifs are observed. One is generated by the inter-action of the 2-amino-4,6-dimethyl-pyrimidin-1-ium cation with the carboxyl-ate group of the 2,3,5-triiodo-benzoate anion via N-H⋯O hydrogen bonds. The other R(2) (2)(8) motif is formed by the inter-action of two centrosymmentrically related pyrimidine moieties through N-H⋯N hydrogen bonds. The two motifs combine to form a linear heterotetra-meric unit. Heterotetra-meric units are linked by a carbox-yl-carboxyl-ate O-H⋯O hydrogen bond (involving the O-H group of neutral 2,3,5-triiodo-benzoic acid and an O atom of the anion), forming a supra-molecular chain along the a axis. In addition, components are held by weak I⋯O interactions in the range 3.023 (5) to 3.382 (5) Å and I⋯I inter-actions in the range 3.6327 (7) to 4.0025 (8) Å.

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Project description:In the title compound, C(10)H(14)N(3) (+)·Cl(-), the tetra-hydro-pyridinium ring of the cation, which adopts a slightly distorted envelope conformation, is disordered over two orientations with an occupancy ratio of 0.653 (5):0.347 (5). The amidinium fragment of the major conformer is twisted relative to the benzene ring by 22.5 (6)° and the two C-N bond lengths of this fragment are similar [1.3228 (16) and 1.319 (2) Å]. In the crystal, the chloride anions are involved in three N-H⋯Cl hydrogen bonds, which link the components into a two-dimensional hydrogen-bonded network parallel to (010).

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