2-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid

• ChemBase ID: 124288
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1(nc(nc(c1)N)C)Nc1c(C(=O)O)cccc1
• Canonical SMILES: Nc1cc(nc(n1)C)Nc1ccccc1C(=O)O
• InChI: InChI=1S/C12H12N4O2/c1-7-14-10(13)6-11(15-7)16-9-5-3-2-4-8(9)12(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
• InChIKey: SBARVBWDZDOPTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 2-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid
• Synonyms: 2-((6-amino-2-methylpyrimidin-4-yl)amino)benzoic acid

Database IDs

• PubChem SID: 162218641
• PubChem CID: 49652007

CALCULATED PROPERTIES

• Acid pKa: 3.6308458
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.73755115
• LogD (pH = 7.4): 0.497966
• Log P: 0.7260732
• Molar Refractivity: 68.4165 cm^3
• Polarizability: 24.525398 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true