3-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid

• ChemBase ID: 124289
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1(nc(nc(c1)N)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: Nc1cc(Nc2cccc(c2)C(=O)O)nc(n1)C
• InChI: InChI=1S/C12H12N4O2/c1-7-14-10(13)6-11(15-7)16-9-4-2-3-8(5-9)12(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
• InChIKey: UUEWOYRXOCZQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid
• IUPAC Traditional name: 3-[(6-amino-2-methylpyrimidin-4-yl)amino]benzoic acid
• Synonyms: 3-((6-amino-2-methylpyrimidin-4-yl)amino)benzoic acid

Database IDs

• PubChem SID: 162218642
• PubChem CID: 49652008

CALCULATED PROPERTIES

• Acid pKa: 4.738228
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.38780698
• LogD (pH = 7.4): -0.6362109
• Log P: -0.40062732
• Molar Refractivity: 68.4165 cm^3
• Polarizability: 24.524055 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true