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

• ChemBase ID: 11264
• Molecular Formular: C10H13N3O3
• Molecular Mass: 223.22852
• Monoisotopic Mass: 223.09569129
• SMILES: c1(nc(nc(c1)C)C)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1cc(C)nc(n1)C
• InChI: InChI=1S/C10H13N3O3/c1-6-5-8(12-7(2)11-6)13-9(14)3-4-10(15)16/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
• InChIKey: IUHJAFOLNWNZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02228861
• PubChem SID: 160974571
• PubChem CID: 846366

CALCULATED PROPERTIES

• Acid pKa: 3.4896433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3120407
• LogD (pH = 7.4): -2.8356345
• Log P: -0.25972816
• Molar Refractivity: 58.008 cm^3
• Polarizability: 21.249138 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false