4-chloro-6-methyl-2-(4-phenylphenyl)pyrimidine

• ChemBase ID: 282603
• Molecular Formular: C17H13ClN2
• Molecular Mass: 280.75152
• Monoisotopic Mass: 280.07672611
• SMILES: c1(nc(cc(n1)C)Cl)c1ccc(cc1)c1ccccc1
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C17H13ClN2/c1-12-11-16(18)20-17(19-12)15-9-7-14(8-10-15)13-5-3-2-4-6-13/h2-11H,1H3
• InChIKey: ISINAARUVIACRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(4-phenylphenyl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(4-phenylphenyl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(4-phenylphenyl)pyrimidine

Database IDs

• MDL Number: MFCD13727596
• PubChem SID: 180668134
• PubChem CID: 43557807

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.113019
• LogD (pH = 7.4): 5.1133285
• Log P: 5.1133323
• Molar Refractivity: 93.7272 cm^3
• Polarizability: 33.538975 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.924

Product Information

• Purity: 95%