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

• ChemBase ID: 16750
• Molecular Formular: C12H12N4O2
• Molecular Mass: 244.24928
• Monoisotopic Mass: 244.09602564
• SMILES: c1(Nc2ccc(cc2)C(=O)O)cc(nc(n1)N)C
• Canonical SMILES: Cc1cc(Nc2ccc(cc2)C(=O)O)nc(n1)N
• InChI: InChI=1S/C12H12N4O2/c1-7-6-10(16-12(13)14-7)15-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H3,13,14,15,16)
• InChIKey: ACABARVIRZLTTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07391348
• PubChem SID: 160980057
• PubChem CID: 618348

CALCULATED PROPERTIES

• Acid pKa: 4.6004095
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.32311165
• LogD (pH = 7.4): -0.6627196
• Log P: -0.34633574
• Molar Refractivity: 68.0161 cm^3
• Polarizability: 24.526022 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false