4-(propan-2-yl)-2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyrimidine

• ChemBase ID: 510041
• Molecular Formular: C17H19F3N2O3
• Molecular Mass: 356.3395696
• Monoisotopic Mass: 356.13477714
• SMILES: c1(nc(c2c(c(c(cc2)OC)OC)OC)cc(n1)C(C)C)C(F)(F)F
• Canonical SMILES: COc1c(ccc(c1OC)OC)c1cc(nc(n1)C(F)(F)F)C(C)C
• InChI: InChI=1S/C17H19F3N2O3/c1-9(2)11-8-12(22-16(21-11)17(18,19)20)10-6-7-13(23-3)15(25-5)14(10)24-4/h6-9H,1-5H3
• InChIKey: GKPWNOWFCQXXNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)-2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyrimidine
• IUPAC Traditional name: 4-isopropyl-2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyrimidine
• Synonyms: 4-isopropyl-2-(trifluoromethyl)-6-(2,3,4-trimethoxyphenyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.461606
• LogD (pH = 7.4): 4.461606
• Log P: 4.461606
• Molar Refractivity: 86.3036 cm^3
• Polarizability: 33.54845 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.05
• LOG S: -4.41
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 5