N-[4-(4-fluorophenyl)-5-methyl-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide

• ChemBase编号: 169176
• 分子式: C16H20FN3O2S
• 平均质量: 337.4123032
• 单一同位素质量: 337.12602612
• SMILES: c1(ccc(cc1)c1nc(nc(c1C)C(C)C)N(S(=O)(=O)C)C)F
• Canonical SMILES: Fc1ccc(cc1)c1nc(nc(c1C)C(C)C)N(S(=O)(=O)C)C
• InChI: InChI=1S/C16H20FN3O2S/c1-10(2)14-11(3)15(12-6-8-13(17)9-7-12)19-16(18-14)20(4)23(5,21)22/h6-10H,1-5H3
• InChIKey: VZTXNOOWMMDDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(4-fluorophenyl)-5-methyl-6-(propan-2-yl)pyrimidin-2-yl]-N-methylmethanesulfonamide
• IUPAC传统名: N-[4-(4-fluorophenyl)-6-isopropyl-5-methylpyrimidin-2-yl]-N-methylmethanesulfonamide
• 别名: 5-Des-(7-carboxy-3,5-dihydroxyhept-1-enyl)-5-methyl Rosuvastatin; N-[4-(4-Fluorophenyl)-5-methyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide

登记号

• CAS号: 953776-62-0
• PubChem SID: 162263308
• PubChem CID: 20771262

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3894281
• LogD (pH = 7.4): 3.3894281
• Log P: 3.3894281
• 摩尔折射率: 88.0629 cm^3
• 极化性: 35.346954 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - F595230

N-[4-(4-Fluorophenyl)-5-methyl-6-(1-methylethyl)-2-pyrimidinyl]-N-methylmethanesulfonamide is an important pyrimidine precursors for rosuvastatin synthesis.

参考文献

• Sterk, D. et al.: Tetrahedron, 68, 2155 (2012)
• Casar, Z. et al.: J. Org. Chem., 75, 6681 (2012)