HCID58133686

(rac)-4-(4-Cyano-2-nitrophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acid

6-(4-cyano-2-nitrophenyl)-4-methyl-2-oxo-3-[3-(trifluoromethyl)phenyl]-1,6-dihydropyrimidine-5-carboxylic acid

C20H13F3N4O5446.3 g/mol

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IDENTITY

结构与身份

标准SMILES: CC1=C(C(=O)O)C(c2ccc(C#N)cc2[N+](=O)[O-])NC(=O)N1c1cccc(C(F)(F)F)c1
InChIKey: ASYFGFVBEYMGAM-UHFFFAOYSA-N
分子式: C20H13F3N4O5
平均分子量: 446.3 g/mol
单同位素质量: 446.08380401

COMPUTED

结构计算性质

已同步

XLogP: 2.9
极性表面积: 139 Å²
氢键供体: 2
氢键受体: 9
可旋转键: 3
重原子: 32
形式电荷: 0
复杂度: 875

ALIASES

名称与别名

共 3 条

(rac)-4-(4-Cyano-2-nitrophenyl)-6-methyl-2-oxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carboxylic acidSCHEMBL122017SCHEMBL1154897

REACTIONS

参与反应

4 条

uspto-grants-2014_11 · 10.6084/m9.figshare.5104873.v1 · US08889700B2

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uspto-grants-2015_11 · 10.6084/m9.figshare.5104873.v1 · US09174997B2

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uspto-grants-2012_10 · 10.6084/m9.figshare.5104873.v1 · US08288402B2

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uspto-grants-2014_04 · 10.6084/m9.figshare.5104873.v1 · US08691817B2

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