6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine

• ChemBase ID: 401099
• Molecular Formular: C13H14FN3OS
• Molecular Mass: 279.3331632
• Monoisotopic Mass: 279.0841613
• SMILES: n1c(nc(cc1N)CCOc1ccc(F)cc1)SC
• Canonical SMILES: CSc1nc(CCOc2ccc(cc2)F)cc(n1)N
• InChI: InChI=1S/C13H14FN3OS/c1-19-13-16-10(8-12(15)17-13)6-7-18-11-4-2-9(14)3-5-11/h2-5,8H,6-7H2,1H3,(H2,15,16,17)
• InChIKey: GBOUYBZYVNJBPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylsulfanyl)pyrimidin-4-amine
• Synonyms: 6-[2-(4-fluorophenoxy)ethyl]-2-(methylthio)pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5725439
• LogD (pH = 7.4): 3.134823
• Log P: 3.1502585
• Molar Refractivity: 75.9105 cm^3
• Polarizability: 28.15021 Å^3
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.01
• LOG S: -3.81
• Polar Surface Area: 61.03 Å^2
• Rotatable Bonds: 5