2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

• ChemBase ID: 123591
• Molecular Formular: C13H12N2O3
• Molecular Mass: 244.24598
• Monoisotopic Mass: 244.08479225
• SMILES: c1(c(nc(nc1)c1ccc(cc1)OC)C)C(=O)O
• Canonical SMILES: COc1ccc(cc1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C13H12N2O3/c1-8-11(13(16)17)7-14-12(15-8)9-3-5-10(18-2)6-4-9/h3-7H,1-2H3,(H,16,17)
• InChIKey: LQSJKZGFNLJQHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
• IUPAC Traditional name: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid
• Synonyms: 2-(4-methoxyphenyl)-4-methylpyrimidine-5-carboxylic acid

Database IDs

• PubChem SID: 162217944
• PubChem CID: 30031621

CALCULATED PROPERTIES

• Acid pKa: 3.6708953
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.13617618
• LogD (pH = 7.4): -1.3833083
• Log P: 1.9748089
• Molar Refractivity: 76.4443 cm^3
• Polarizability: 25.431143 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true