2-(4-methoxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid

• ChemBase ID: 17982
• Molecular Formular: C14H14N2O3
• Molecular Mass: 258.27256
• Monoisotopic Mass: 258.10044232
• SMILES: n1c(nc(c(c1OC)CC(=O)O)C)c1ccccc1
• Canonical SMILES: COc1nc(nc(c1CC(=O)O)C)c1ccccc1
• InChI: InChI=1S/C14H14N2O3/c1-9-11(8-12(17)18)14(19-2)16-13(15-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)
• InChIKey: OAWGXIOMHXOIQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (4-methoxy-6-methyl-2-phenylpyrimidin-5-yl)acetic acid
• Synonyms: (4-Methoxy-6-methyl-2-phenyl-pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD00431932
• PubChem SID: 160981289
• PubChem CID: 917407

CALCULATED PROPERTIES

• Acid pKa: 4.166067
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.055696
• LogD (pH = 7.4): -0.5682985
• Log P: 2.1068454
• Molar Refractivity: 80.8092 cm^3
• Polarizability: 27.291828 Å^3
• Polar Surface Area: 72.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false