6-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-amine

• ChemBase ID: 832509
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(c2cc(ncn2)N)c(c(cc(c1)C)OC)OC
• Canonical SMILES: COc1c(OC)cc(cc1c1ncnc(c1)N)C
• InChI: InChI=1S/C13H15N3O2/c1-8-4-9(10-6-12(14)16-7-15-10)13(18-3)11(5-8)17-2/h4-7H,1-3H3,(H2,14,15,16)
• InChIKey: ROSJUKUQKDQNGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-amine
• IUPAC Traditional name: 6-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-amine
• Synonyms: 6-(2,3-dimethoxy-5-methylphenyl)pyrimidin-4-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.0
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 1.18

JChem

• Molar Refractivity: 70.468 cm^3
• Polarizability: 27.428274 Å^3
• Polar Surface Area: 70.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0255582
• LogD (pH = 7.4): 2.0461524
• Log P: 2.0464215