6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase编号: 164613
• 分子式: C9H14ClN3O2
• 平均质量: 231.67936
• 单一同位素质量: 231.07745438
• SMILES: ClCCCNc1cc(=O)n(c(=O)n1C)C
• Canonical SMILES: ClCCCNc1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C9H14ClN3O2/c1-12-7(11-5-3-4-10)6-8(14)13(2)9(12)15/h6,11H,3-5H2,1-2H3
• InChIKey: RPYBDDBZRQGARJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(3-chloropropyl)amino]-1,3-dimethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC传统名: 6-[(3-chloropropyl)amino]-1,3-dimethylpyrimidine-2,4-dione
• 别名: 6-[(3-Chloropropyl)amino]-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 6-[(3-Chloropropyl)amino]-1,3-dimethyluracil; 6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione; 6-((3-Chloropropyl)aMino)-1,3-diMethylpyriMidine-2,4(1H,3H)-dione

登记号

• CAS号: 34654-81-4
• PubChem SID: 162258748
• PubChem CID: 3015699

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.24789177
• LogD (pH = 7.4): 0.24789177
• Log P: 0.24789177
• 摩尔折射率: 67.682 cm^3
• 极化性: 21.825262 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 97%

详细说明

Toronto Research Chemicals - C379800

6-(3-Chloropropylamino)-1,3-dimethyl-2,4(1H,3H)-pyrimidinedione is an impurity of Urapidil (U815400).

参考文献

• Kubota, K., et al.: Bioorg. Med. Chem. Lett., 19, 2766 (2009)