4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid

• ChemBase ID: 77836
• Molecular Formular: C17H14N4O2
• Molecular Mass: 306.31866
• Monoisotopic Mass: 306.11167571
• SMILES: OC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)
• InChIKey: LDLZPHLSVKGFSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid
• IUPAC Traditional name: 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid
• Synonyms: 2-[(5-Carboxy-2-methylphenyl)amino]-4-(pyridin-3-yl)pyrimidine; 3-{2-[(5-Carboxy-2-methylphenyl)amino]pyrimidin-4-yl}pyridine; 4-Methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoic acid; 4-Methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoic acid

Database IDs

• CAS Number: 641569-94-0
• MDL Number: MFCD11521324
• PubChem SID: 162042687
• PubChem CID: 10402880

CALCULATED PROPERTIES

• Acid pKa: 5.022115
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.4715133
• LogD (pH = 7.4): 0.73189914
• Log P: 2.7615855
• Molar Refractivity: 86.0592 cm^3
• Polarizability: 33.409267 Å^3
• Polar Surface Area: 88.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant

Product Information

• Purity: 95+%; 98%