4-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(propan-2-yl)pyrimidine

• ChemBase ID: 611260
• Molecular Formular: C15H16N2O2
• Molecular Mass: 256.29974
• Monoisotopic Mass: 256.12117776
• SMILES: n1c(cc(nc1C)C(C)C)c1cc2c(OCO2)cc1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C15H16N2O2/c1-9(2)12-7-13(17-10(3)16-12)11-4-5-14-15(6-11)19-8-18-14/h4-7,9H,8H2,1-3H3
• InChIKey: UUPMPBZUUYGQFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2H-1,3-benzodioxol-5-yl)-2-methyl-6-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-(2H-1,3-benzodioxol-5-yl)-6-isopropyl-2-methylpyrimidine
• Synonyms: 4-(1,3-benzodioxol-5-yl)-6-isopropyl-2-methylpyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6677332
• LogD (pH = 7.4): 3.6721911
• Log P: 3.6722481
• Molar Refractivity: 71.6707 cm^3
• Polarizability: 29.166409 Å^3
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.06
• LOG S: -3.68
• Polar Surface Area: 44.24 Å^2
• Rotatable Bonds: 2