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

• ChemBase ID: 119900
• Molecular Formular: C8H11N3O2
• Molecular Mass: 181.19184
• Monoisotopic Mass: 181.08512661
• SMILES: c1(nc(cc(n1)C)C)NCC(=O)O
• Canonical SMILES: OC(=O)CNc1nc(C)cc(n1)C
• InChI: InChI=1S/C8H11N3O2/c1-5-3-6(2)11-8(10-5)9-4-7(12)13/h3H,4H2,1-2H3,(H,12,13)(H,9,10,11)
• InChIKey: QRKUBNPZXCXYKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162108198
• PubChem CID: 312674

CALCULATED PROPERTIES

• Acid pKa: 3.4777377
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.0211756
• LogD (pH = 7.4): -3.3613067
• Log P: -1.6533806
• Molar Refractivity: 48.1297 cm^3
• Polarizability: 17.471422 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true