3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid | 960308-87-6

分子结构分类

有机化合物 - 有机杂环化合物 - 二嗪类

中文名称

——

中文别名

——

英文名称

3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

英文别名

3-[8-(2,6-difluorophenyl)-2-methylsulfanyl-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid化学式

CAS

960308-87-6

化学式

C₂₁H₁₆F₂N₄O₃S

mdl

——

分子量

442.446

InChiKey

YMKJCFIUAMKEOV-UHFFFAOYSA-N

BEILSTEIN

——

EINECS

——

计算性质

辛醇/水分配系数(LogP)：

3.5
重原子数：

31
可旋转键数：

4
环数：

4.0
sp3杂化的碳原子比例：

0.14
拓扑面积：

121
氢给体数：

2
氢受体数：

8

上下游信息

上游原料

中文名称	英文名称	CAS号	化学式	分子量
——	5-chloro-1-(2,6-difluorophenyl)-7-(methylthio)-3,4-dihydropyrimido[4,5-d]pyrimidin-2(1H)-one	911370-59-7	C₁₃H₉ClF₂N₄OS	342.756

下游产品

中文名称	英文名称	CAS号	化学式	分子量
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide	——	C₂₂H₁₉F₂N₅O₂S	455.488
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(phenylmethyl)benzamide	——	C₂₈H₂₃F₂N₅O₂S	531.586
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1-methylethyl)benzamide	911693-61-3	C₂₄H₂₃F₂N₅O₂S	483.542
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-2-yl]-4-methyl-N-propylbenzamide	911693-57-7	C₂₄H₂₃F₂N₅O₂S	483.542
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide	——	C₂₇H₂₀F₃N₅O₂S	535.549
——	N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide	——	C₂₅H₂₃F₂N₅O₂S	495.553
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfonyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide	911693-73-7	C₂₂H₁₉F₂N₅O₄S	487.487
——	3-[8-(2,6-difluorophenyl)-2-(methylthio)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-1,3-thiazol-2-ylbenzamide	——	C₂₄H₁₈F₂N₆O₂S₂	524.575
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfinyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide	911693-58-8	C₂₄H₂₃F₂N₅O₃S	499.541
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfinyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(1-methylethyl)benzamide	911693-62-4	C₂₄H₂₃F₂N₅O₃S	499.541
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfinyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N-(4-fluorophenyl)-4-methylbenzamide	911693-45-3	C₂₇H₂₀F₃N₅O₃S	551.549
——	N-(cyclopropylmethyl)-3-[8-(2,6-difluorophenyl)-2-(methylsulfinyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzamide	911693-40-8	C₂₅H₂₃F₂N₅O₃S	511.552
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfonyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-(phenylmethyl)benzamide	911693-49-7	C₂₈H₂₃F₂N₅O₄S	563.585
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfonyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-propylbenzamide	911693-74-8	C₂₄H₂₃F₂N₅O₄S	515.541
——	3-[8-(2,6-difluorophenyl)-2-(methylsulfinyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-4-methyl-N-1,3-thiazol-2-ylbenzamide	——	C₂₄H₁₈F₂N₆O₃S₂	540.574
——	3-(8-(2,6-difluorophenyl)-2-{[2-(dimethylamino)ethyl]amino}-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)-4-methylbenzoic acid	911370-72-4	C₂₄H₂₄F₂N₆O₃	482.49
——	3-(8-(2,6-difluorophenyl)-2-{[2-(dimethylamino)ethyl]amino}-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)-5-fluoro-4-methylbenzoic acid	911693-65-7	C₂₄H₂₃F₃N₆O₃	500.48
——	3-[8-(2,6-difluorophenyl)-2-({3-[(1-methylethyl)amino]propyl}amino)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide	——	C₂₇H₃₁F₂N₇O₂	523.586
——	3-{8-(2,6-difluorophenyl)-2-[4-({[(1,1-dimethylethyl)oxy]carbonyl}amino)-1-piperidinyl]-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl}-4-methylbenzoic acid	911693-35-1	C₃₀H₃₂F₂N₆O₅	594.618
——	3-(8-(2,6-difluorophenyl)-2-{[3-(dimethylamino)propyl]amino}-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)-N,4-dimethylbenzamide	——	C₂₆H₂₉F₂N₇O₂	509.559
——	3-[2-{[3-(diethylamino)propyl]amino}-8-(2,6-difluorophenyl)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide	——	C₂₈H₃₃F₂N₇O₂	537.613
——	3-[8-(2,6-difluorophenyl)-2-({3-[(1,1-dimethylethyl)amino]propyl}amino)-7-oxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl]-N,4-dimethylbenzamide	——	C₂₈H₃₃