4-chloro-6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidine

• ChemBase ID: 86859
• Molecular Formular: C18H15ClN2O
• Molecular Mass: 310.7775
• Monoisotopic Mass: 310.08729079
• SMILES: n1c(nc(c(c1Cl)Oc1ccc(cc1)C)C)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)Oc1c(C)nc(nc1Cl)c1ccccc1
• InChI: InChI=1S/C18H15ClN2O/c1-12-8-10-15(11-9-12)22-16-13(2)20-18(21-17(16)19)14-6-4-3-5-7-14/h3-11H,1-2H3
• InChIKey: UVLNQEXURRHFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidine
• Synonyms: 4-Chloro-6-methyl-5-(4-methylphenoxy)-2-phenylpyrimidine

Database IDs

• MDL Number: MFCD00833314
• PubChem SID: 162073975
• PubChem CID: 2800480

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.4115005
• LogD (pH = 7.4): 5.4116745
• Log P: 5.411677
• Molar Refractivity: 99.873 cm^3
• Polarizability: 34.63343 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant