2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)acetic acid

• ChemBase ID: 16751
• Molecular Formular: C9H12N2O4
• Molecular Mass: 212.20258
• Monoisotopic Mass: 212.07970687
• SMILES: c1(c(nc(nc1C)OC)OC)CC(=O)O
• Canonical SMILES: COc1nc(C)c(c(n1)OC)CC(=O)O
• InChI: InChI=1S/C9H12N2O4/c1-5-6(4-7(12)13)8(14-2)11-9(10-5)15-3/h4H2,1-3H3,(H,12,13)
• InChIKey: AVUVYAUCDBIPHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-dimethoxy-6-methylpyrimidin-5-yl)acetic acid
• IUPAC Traditional name: (2,4-dimethoxy-6-methylpyrimidin-5-yl)acetic acid
• Synonyms: (2,4-Dimethoxy-6-methyl-pyrimidin-5-yl)-acetic acid

Database IDs

• MDL Number: MFCD07186332
• PubChem SID: 160980058
• PubChem CID: 3153935

CALCULATED PROPERTIES

• Acid pKa: 3.6032972
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -1.4399161
• LogD (pH = 7.4): -2.6560843
• Log P: 0.23765473
• Molar Refractivity: 51.8073 cm^3
• Polarizability: 19.67795 Å^3
• Polar Surface Area: 81.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false