The crystal of the title compound, 3-(4′-Methoxyl)-phenyl-5-cyano-6-methylthio pyrimidine-2, 4-diones, ([C13H11N3O3S]2, Mr=578.62)，has been prepared and determined by X-ray diffraction. The crystal belongs to the mo...The crystal of the title compound, 3-(4′-Methoxyl)-phenyl-5-cyano-6-methylthio pyrimidine-2, 4-diones, ([C13H11N3O3S]2, Mr=578.62)，has been prepared and determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with parameters: a = 11.602(2), b = 15.921(3), c = 13.918(3)?, ( = 94.38(3)(, V = 2563(1) ?3, Z = 4, Dc = 1.499g/cm3, μ(MoK()= 2.64cm-1, F(000)=1200. R and Rw are 0.054 and 0.059, respectively, for 1692 observed unique reflections. The pyrimidione ring is six-membered plane, and the dihedral angle between the pyrimidione ring and benzene ring is 121.05(. From the above result, it could be predicted that the negative atoms among the title compound might interact with target D1 protein, and thus express its inhibitory activity.展开更多
The title compound 2-[(4-methoxy-6-methylthio-2-pyrimidinyl)aminocarbonyl- aminosulfonyl]benzoic acid methyl ester (C15H16N4O6S2, Mr = 412.44) was obtained by the reaction of (4-methoxy-6-methylthio-2-pyrimidinyl)amin...The title compound 2-[(4-methoxy-6-methylthio-2-pyrimidinyl)aminocarbonyl- aminosulfonyl]benzoic acid methyl ester (C15H16N4O6S2, Mr = 412.44) was obtained by the reaction of (4-methoxy-6-methylthio-2-pyrimidinyl)amine with 2-methoxylcarbonylbenzene-sulfonylisocya- nate. The crystal is of monoclinic, space group P21/c with a =11.169(3), b = 9.508(3), c = 17.690(5) ? b = 91.593(5), Z = 4, V = 1877.9(10) 3, Dc = 1.459 g/cm3, F(000) = 856, m(MoKa) = 0.324 mm-1, R = 0.0690 and wR = 0.1368 for 3301 observed reflections (I > 2s(I)). The N(1)H…N(3) and N(2)H…O(4) hydrogen bonds can be observed. In the molecule the phenyl plane(I), pyrimi- din-2-yl-urea bridge plane(Ⅱ) and ester plane(Ⅲ) form three conjugated systems.展开更多
基金the National Natural Science Foundation of China (No. 29702006, 29832050), the Research Fund for the Doctoral Program of Higher
文摘The crystal of the title compound, 3-(4′-Methoxyl)-phenyl-5-cyano-6-methylthio pyrimidine-2, 4-diones, ([C13H11N3O3S]2, Mr=578.62)，has been prepared and determined by X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/n with parameters: a = 11.602(2), b = 15.921(3), c = 13.918(3)?, ( = 94.38(3)(, V = 2563(1) ?3, Z = 4, Dc = 1.499g/cm3, μ(MoK()= 2.64cm-1, F(000)=1200. R and Rw are 0.054 and 0.059, respectively, for 1692 observed unique reflections. The pyrimidione ring is six-membered plane, and the dihedral angle between the pyrimidione ring and benzene ring is 121.05(. From the above result, it could be predicted that the negative atoms among the title compound might interact with target D1 protein, and thus express its inhibitory activity.
基金The project was supported by the National Natural Science Foundation of China (20372021) and Natural Science Foundation of Hunan Province (03JJY3018)
文摘The title compound 2-[(4-methoxy-6-methylthio-2-pyrimidinyl)aminocarbonyl- aminosulfonyl]benzoic acid methyl ester (C15H16N4O6S2, Mr = 412.44) was obtained by the reaction of (4-methoxy-6-methylthio-2-pyrimidinyl)amine with 2-methoxylcarbonylbenzene-sulfonylisocya- nate. The crystal is of monoclinic, space group P21/c with a =11.169(3), b = 9.508(3), c = 17.690(5) ? b = 91.593(5), Z = 4, V = 1877.9(10) 3, Dc = 1.459 g/cm3, F(000) = 856, m(MoKa) = 0.324 mm-1, R = 0.0690 and wR = 0.1368 for 3301 observed reflections (I > 2s(I)). The N(1)H…N(3) and N(2)H…O(4) hydrogen bonds can be observed. In the molecule the phenyl plane(I), pyrimi- din-2-yl-urea bridge plane(Ⅱ) and ester plane(Ⅲ) form three conjugated systems.
