3-{[6-(4-methylphenyl)pyrimidin-4-yl]amino}benzoic acid

• ChemBase ID: 35764
• Molecular Formular: C18H15N3O2
• Molecular Mass: 305.3306
• Monoisotopic Mass: 305.11642674
• SMILES: c1(cc(ncn1)c1ccc(cc1)C)Nc1cc(C(=O)O)ccc1
• Canonical SMILES: Cc1ccc(cc1)c1ncnc(c1)Nc1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H15N3O2/c1-12-5-7-13(8-6-12)16-10-17(20-11-19-16)21-15-4-2-3-14(9-15)18(22)23/h2-11H,1H3,(H,22,23)(H,19,20,21)
• InChIKey: WZJOFRRORQFSGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[6-(4-methylphenyl)pyrimidin-4-yl]amino}benzoic acid
• IUPAC Traditional name: 3-{[6-(4-methylphenyl)pyrimidin-4-yl]amino}benzoic acid
• Synonyms: 3-{[6-(4-Methylphenyl)pyrimidin-4-yl]-amino}benzoic acid

Database IDs

• MDL Number: MFCD12027390
• PubChem SID: 160999071
• PubChem CID: 25219805

CALCULATED PROPERTIES

• Acid pKa: 4.8302298
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.4463136
• LogD (pH = 7.4): 1.6853876
• Log P: 3.8765357
• Molar Refractivity: 88.5836 cm^3
• Polarizability: 34.308918 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false