2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid

• ChemBase ID: 17659
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(NC(C(C)C)C(=O)O)nc(cc(n1)C)C
• Canonical SMILES: CC(C(C(=O)O)Nc1nc(C)cc(n1)C)C
• InChI: InChI=1S/C11H17N3O2/c1-6(2)9(10(15)16)14-11-12-7(3)5-8(4)13-11/h5-6,9H,1-4H3,(H,15,16)(H,12,13,14)
• InChIKey: IQCAKXCKEWRBAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-methylbutanoic acid
• Synonyms: 2-(4,6-Dimethyl-pyrimidin-2-ylamino)-3-methyl-butyric acid

Database IDs

• MDL Number: MFCD06480850
• PubChem SID: 160980966
• PubChem CID: 3276679

CALCULATED PROPERTIES

• Acid pKa: 3.7458537
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.33437154
• LogD (pH = 7.4): -1.7978991
• Log P: -0.01923207
• Molar Refractivity: 61.6192 cm^3
• Polarizability: 22.956713 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false