3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid

• ChemBase ID: 11027
• Molecular Formular: C10H13N3O5
• Molecular Mass: 255.22732
• Monoisotopic Mass: 255.08552053
• SMILES: n1c(nc(cc1NC(=O)CCC(=O)O)OC)OC
• Canonical SMILES: COc1cc(NC(=O)CCC(=O)O)nc(n1)OC
• InChI: InChI=1S/C10H13N3O5/c1-17-8-5-6(12-10(13-8)18-2)11-7(14)3-4-9(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
• InChIKey: YZOQTINITZAKRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(2,6-dimethoxypyrimidin-4-yl)carbamoyl]propanoic acid
• Synonyms: N-(2,6-Dimethoxypyrimidin-4-yl)succinamic acid

Database IDs

• MDL Number: MFCD00978708
• PubChem SID: 160974334
• PubChem CID: 698516

CALCULATED PROPERTIES

• Acid pKa: 2.9509618
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.8716313
• LogD (pH = 7.4): -2.8188531
• Log P: 0.49395192
• Molar Refractivity: 61.978 cm^3
• Polarizability: 22.888435 Å^3
• Polar Surface Area: 110.64 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false