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

• ChemBase ID: 291730
• Molecular Formular: C18H16N4O2
• Molecular Mass: 320.34524
• Monoisotopic Mass: 320.12732577
• SMILES: O=C(OC)c1ccc(C)c(Nc2nccc(c3cccnc3)n2)c1
• Canonical SMILES: COC(=O)c1ccc(c(c1)Nc1nccc(n1)c1cccnc1)C
• InChI: InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22)
• InChIKey: BECBKQYLJDEVDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate
• IUPAC Traditional name: methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate
• Synonyms: Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

Database IDs

• CAS Number: 917392-54-2
• MDL Number: MFCD16619370
• PubChem SID: 180677261
• PubChem CID: 17748019

CALCULATED PROPERTIES

• Polarizability: 35.508865 Å^3
• Polar Surface Area: 77.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.775251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.478618
• LogD (pH = 7.4): 3.50046
• Log P: 3.5007489
• Molar Refractivity: 90.8283 cm^3

PROPERTIES

Product Information

• Purity: 95+%