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

• ChemBase ID: 119899
• Molecular Formular: C10H15N3O2
• Molecular Mass: 209.245
• Monoisotopic Mass: 209.11642674
• SMILES: c1(nc(cc(n1)C)C)NCCCC(=O)O
• Canonical SMILES: OC(=O)CCCNc1nc(C)cc(n1)C
• InChI: InChI=1S/C10H15N3O2/c1-7-6-8(2)13-10(12-7)11-5-3-4-9(14)15/h6H,3-5H2,1-2H3,(H,14,15)(H,11,12,13)
• InChIKey: BVTPAQUYSVYQDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoic acid
• Synonyms: 4-((4,6-dimethylpyrimidin-2-yl)amino)butanoic acid

Database IDs

• PubChem SID: 162108023
• PubChem CID: 1617677

CALCULATED PROPERTIES

• Acid pKa: 4.0389028
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.109563
• LogD (pH = 7.4): -2.62868
• Log P: -0.8741554
• Molar Refractivity: 57.5841 cm^3
• Polarizability: 21.12589 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true