HCID21481865

tetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-[alpha-(3,5-dinitrophenyl)acetyloxy]-2(1H)-pyrimidinone

[3-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-1-methyl-2-oxo-1,3-diazinan-4-yl] 2-(3,5-dinitrophenyl)acetate

C18H18N6O7S462.4 g/mol

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IDENTITY

结构与身份

标准SMILES: CN1CCC(OC(=O)Cc2cc([N+](=O)[O-])cc([N+](=O)[O-])c2)N(c2nnc(C3CC3)s2)C1=O
InChIKey: OSNYAHOPPQXTEY-UHFFFAOYSA-N
分子式: C18H18N6O7S
平均分子量: 462.4 g/mol
单同位素质量: 462.09576811

COMPUTED

结构计算性质

已同步

XLogP: 2.1
极性表面积: 196 Å²
氢键供体: 0
氢键受体: 10
可旋转键: 6
重原子: 32
形式电荷: 0
复杂度: 750

ALIASES

名称与别名

共 3 条

SCHEMBL11670056OSNYAHOPPQXTEY-UHFFFAOYSA-Ntetrahydro-1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-methyl-6-[alpha-(3,5-dinitrophenyl)acetyloxy]-2(1H)-pyrimidinone

REACTIONS

参与反应

2 条

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

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uspto-grants-1977_01 · 10.6084/m9.figshare.5104873.v1 · US04004912

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