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

• ChemBase ID: 14366
• Molecular Formular: C11H15N3O3
• Molecular Mass: 237.2551
• Monoisotopic Mass: 237.11134136
• SMILES: c1(NC(=O)CCCC(=O)O)cc(nc(n1)C)C
• Canonical SMILES: OC(=O)CCCC(=O)Nc1cc(C)nc(n1)C
• InChI: InChI=1S/C11H15N3O3/c1-7-6-9(13-8(2)12-7)14-10(15)4-3-5-11(16)17/h6H,3-5H2,1-2H3,(H,16,17)(H,12,13,14,15)
• InChIKey: IEOPNFTYACHXCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2,6-dimethylpyrimidin-4-yl)carbamoyl]butanoic acid
• IUPAC Traditional name: 4-[(2,6-dimethylpyrimidin-4-yl)carbamoyl]butanoic acid
• Synonyms: 4-(2,6-Dimethyl-pyrimidin-4-ylcarbamoyl)-butyric acid

Database IDs

• MDL Number: MFCD05240221
• PubChem SID: 160977673
• PubChem CID: 652029

CALCULATED PROPERTIES

• Acid pKa: 3.2868373
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1624253
• LogD (pH = 7.4): -2.5152867
• Log P: -0.04565877
• Molar Refractivity: 62.609 cm^3
• Polarizability: 23.072565 Å^3
• Polar Surface Area: 92.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false