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Methyl 4-(4-fluoro-phen-yl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]-pyrimidine-5-carboxyl-ate.

ABSTRACT: In the mol-ecule of the title compound, C(17)H(20)FN(3)O(4)S, the pyrimidine and benzene rings are oriented at a dihedral angle of 35.59 (3)°. Intra-molecular C-H⋯N and C-H⋯O hydrogen bonds result in the formation of one five- and two six-membered non-planar rings. One of the six-membered rings adopts a chair conformation, while the other six-membered ring and the five-membered ring exhibit envelope conformations with O and N atoms displaced by 0.837 (3) and 0.152 (3) Å, respectively from the planes of the other ring atoms. In the crystal structure, inter-molecular C-H⋯F hydrogen bonds link the mol-ecules into infinite chains.

SUBMITTER: He W

PROVIDER: S-EPMC2961513 | biostudies-literature | 2008 May

REPOSITORIES: biostudies-literature

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Methyl 4-(4-fluoro-phen-yl)-6-isopropyl-2-[N-methyl-N-(methylsulfonyl)amino]-pyrimidine-5-carboxyl-ate.

He Wei W Yang Dong-Ling DL Cui Yong-Tao YT Xu Ye-Ming YM Guo Cheng C

Acta crystallographica. Section E, Structure reports online 20080521 Pt 6

In the mol-ecule of the title compound, C(17)H(20)FN(3)O(4)S, the pyrimidine and benzene rings are oriented at a dihedral angle of 35.59 (3)°. Intra-molecular C-H⋯N and C-H⋯O hydrogen bonds result in the formation of one five- and two six-membered non-planar rings. One of the six-membered rings adopts a chair conformation, while the other six-membered ring and the five-membered ring exhibit envelope conformations with O and N atoms displaced by 0.837 (3) and 0.152 (3) Å, respectively from the pl ...[more]

PMID: 21202637

Similar Datasets

Methyl 4-(4-fluoro-phen-yl)-6-isopropyl-2-(methylsulfonyl)pyrimidine-5-carbox-ylate.

Project description:The asymmetric unit of the title compound, C(16)H(17)FN(2)O(4)S, contains three independent mol-ecules, in which the pyrimidine and benzene rings are oriented at dihedral angles of 41.72 (3)°, 26.21 (3)° and 36.49 (3)°. Intra-molecular C-H⋯O hydrogen bonds result in the formation of two six- and one seven-membered non-planar rings, which have have twist conformations. In the crystal structure, inter-molecular C-H⋯O hydrogen bonds link the mol-ecules.

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Crystal structure of ethyl 5-(3-fluoro-phen-yl)-2-[(4-fluoro-phen-yl)methyl-idene]-7-methyl-3-oxo-2H,3H,5H-[1,3]thia-zolo[3,2-a]pyrimidine-6-carboxyl-ate.

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Crystal structure of ethyl 4-(2-fluoro-phen-yl)-6-methyl-2-sulfanyl-idene-1,2,3,4-tetra-hydro-pyrimidine-5-carboxyl-ate.

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Project description:In the title compound, C6H6ClN3O2, all non-H atoms are approximately coplanar [maximum deviation = 0.012 (4) Å]; an intra-molecular N-H⋯O hydrogen bond occurs between the amino group and the carbonyl group. In the crystal, mol-ecules are linked by N-H⋯N hydrogen bonds into supra-molecular chains propagated along [101].

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Ethyl 3-(4-fluoro-phen-yl)-6-methyl-4-oxo-2-(1-cyclohexylamino)-3,4-dihydro-furo[2,3-d]pyrimidine-5-carboxyl-ate.

Project description:In the crystal structure of the title compound, C(22)H(24)FN(3)O(4), the two fused rings of furo[2,3-d]pyrimidine form a dihedral angle of 0.88?(13)°. The attached benzene ring is twisted with respect to the heterocyclic pyrimidinone ring, making a dihedral angle of 75.07?(12)°. The cyclo-hexyl ring shows a distorted chair conformation. The mol-ecular structure is stabilized by intra-molecular C-H?O and C-H?N hydrogen-bonding inter-actions. The crystal packing is mainly stabilized by C-H?? hydrogen-bond inter-actions. Further stability is provided by C-F?? and C-O?? stacking inter-actions.

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Ethyl 5-amino-1-[(4-methyl-phen-yl)sulfon-yl]-1H-pyrazole-4-carboxyl-ate.

Project description:In the title mol-ecule, C13H15N3O4S, the benzene and pyrazole rings are inclined to each other at 77.48 (3)°. Two amino H atoms are involved in bifurcated hydrogen bonds, viz. intra-molecular N-H⋯O and inter-molecular N-H⋯O(N). The inter-molecular hydrogen bonds link the mol-ecules related by translation in [100] into chains. A short distance of 3.680 (3) Å between the centroids of benzene and pyrazole rings from neighbouring mol-ecules shows the presence of π-π inter-actions, which link the hydrogen-bonded chains into layers parallel to the ab plane.

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Ethyl 6-[4-(dimethyl-amino)phen-yl]-4-hydr-oxy-2-oxo-4-(trifluoro-methyl)-hexa-hydro-pyrimidine-5-carboxyl-ate.

Project description:The title compound, C(16)H(20)F(3)N(3)O(4), was prepared by reaction of 4-(dimethyl-amino)benzaldehyde, ethyl 4,4,4-trifluoro-3-oxo-butanoate and urea. In the title mol-ecule, the pyrimidine ring adopts a half-chair conformation and there is an intra-molecular hydrogen bond (O-H⋯O). The crystal structure is stabilized by two types inter-molecular hydrogen bonds (N-H⋯O and N-H⋯N).

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Ethyl 1-benzyl-5-{[(isopropyl-amino)(3-nitro-phen-oxy)methyl-idene]amino}-1H-1,2,3-triazole-4-carboxyl-ate.

Project description:In the title compound, C(22)H(24)N(6)O(5), the triazole ring is essentially planar with a maximum deviation of 0.005 (2) Å and forms dihedral angles of 79.78 (11) and 86.22 (11)° with the phenyl and benzene rings, respectively. In the crystal, mol-ecules are linked by inter-molecular N-H⋯N, C-H⋯O and C-H⋯π inter-actions into a three-dimensional network.

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Ethyl 2-amino-6-(4-bromo-phen-yl)-4-(4-fluoro-phen-yl)cyclo-hexa-1,3-diene-1-carboxyl-ate.

Project description:In the title compound, C21H19BrFNO2, two independent mol-ecules crystallize in the asymmetric unit. The cyclo-hexa-1,3-diene ring is in a slightly distorted screw-boat conformation. The dihedral angles between the mean planes of the 4-bromo-phenyl and 4-fluoro-phenyl rings are 81.0 (3) and 76.4 (2)° in the two independent mol-ecules. In the crystal, N-H⋯O hydrogen bonds link the molecules into [100] chains.

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