HCID56605211

2-(5-Cyano-2-{[(2,4-dimethoxyphenyl)methyl]amino}anilino)-5-nitropyrimidin-4-yl thiocyanate

[2-[5-cyano-2-[(2,4-dimethoxyphenyl)methylamino]anilino]-5-nitropyrimidin-4-yl] thiocyanate

C21H17N7O4S463.5 g/molCAS 911826-05-6

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IDENTITY

结构与身份

标准SMILES: COc1ccc(CNc2ccc(C#N)cc2Nc2ncc([N+](=O)[O-])c(SC#N)n2)c(OC)c1
InChIKey: WEFUTXLXLCLWGK-UHFFFAOYSA-N
分子式: C21H17N7O4S
平均分子量: 463.5 g/mol
单同位素质量: 463.10627322

COMPUTED

结构计算性质

等待补全

XLogP: 3.9
极性表面积: 187 Å²
氢键供体: 2
氢键受体: 11
可旋转键: 8
重原子: 33
形式电荷: 0
复杂度: 750

物化、安全与法规信息正在同步。

ALIASES

名称与别名

共 7 条

911826-05-6SCHEMBL1265128DTXSID70717976WEFUTXLXLCLWGK-UHFFFAOYSA-N2-(5-Cyano-2-{[(2,4-dimethoxyphenyl)methyl]amino}anilino)-5-nitropyrimidin-4-yl thiocyanate4-(2,4-dimethoxybenzylamino)-3-(5 -nitro-4-thiocyanatopyrimidin-2-ylamino)benzonitrile4-(2,4-dimethoxybenzylamino)-3-(5-nitro-4-thiocyanatopyrimidin-2-ylamino)benzonitrile

REACTIONS

参与反应

14 条

Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (2/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (6/10) · 10.1039/C8SC04228D

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Training data from https://doi.org/10.1039/C8SC04228D (8/10) · 10.1039/C8SC04228D

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uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915268B2

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uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915268B2

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uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915268B2

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uspto-grants-2011_03 · 10.6084/m9.figshare.5104873.v1 · US07915268B2

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