2-(2,3-dimethoxyphenyl)-4-methoxypyrimidine

• ChemBase ID: 742155
• Molecular Formular: C13H14N2O3
• Molecular Mass: 246.26186
• Monoisotopic Mass: 246.10044232
• SMILES: c1(c2c(c(OC)ccc2)OC)nc(ccn1)OC
• Canonical SMILES: COc1ccnc(n1)c1cccc(c1OC)OC
• InChI: InChI=1S/C13H14N2O3/c1-16-10-6-4-5-9(12(10)18-3)13-14-8-7-11(15-13)17-2/h4-8H,1-3H3
• InChIKey: VLVUUCNXPWNDDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3-dimethoxyphenyl)-4-methoxypyrimidine
• IUPAC Traditional name: 2-(2,3-dimethoxyphenyl)-4-methoxypyrimidine
• Synonyms: 2-(2,3-dimethoxyphenyl)-4-methoxypyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4358218
• LogD (pH = 7.4): 2.4361804
• Log P: 2.4361851
• Molar Refractivity: 77.8365 cm^3
• Polarizability: 26.376644 Å^3
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.03
• LOG S: -2.73
• Polar Surface Area: 53.47 Å^2
• Rotatable Bonds: 4