N-(4-chlorophenyl)-4-phenylpyrimidin-2-amine

• ChemBase ID: 53973
• Molecular Formular: C16H12ClN3
• Molecular Mass: 281.73958
• Monoisotopic Mass: 281.07197508
• SMILES: N(c1nc(ccn1)c1ccccc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)Nc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C16H12ClN3/c17-13-6-8-14(9-7-13)19-16-18-11-10-15(20-16)12-4-2-1-3-5-12/h1-11H,(H,18,19,20)
• InChIKey: IGRVZTGEKVVKAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-chlorophenyl)-4-phenylpyrimidin-2-amine
• IUPAC Traditional name: N-(4-chlorophenyl)-4-phenylpyrimidin-2-amine
• Synonyms: 2-(4-Chlorophenyl)amino-4-phenylpyrimidine

Database IDs

• MDL Number: MFCD10568239
• PubChem SID: 162058736
• PubChem CID: 50998932

CALCULATED PROPERTIES

• Acid pKa: 13.086429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.8048515
• LogD (pH = 7.4): 4.8055577
• Log P: 4.8055677
• Molar Refractivity: 80.7235 cm^3
• Polarizability: 32.09612 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%