2-chloro-5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine

• ChemBase ID: 253772
• Molecular Formular: C14H15ClN2O
• Molecular Mass: 262.7347
• Monoisotopic Mass: 262.08729079
• SMILES: c1(c(nc(nc1C)Cl)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Cc1c(C)nc(nc1C)Cl
• InChI: InChI=1S/C14H15ClN2O/c1-9-13(10(2)17-14(15)16-9)8-11-4-6-12(18-3)7-5-11/h4-7H,8H2,1-3H3
• InChIKey: IACLOOHWTWTPAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine
• IUPAC Traditional name: 2-chloro-5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine
• Synonyms: 2-chloro-5-[(4-methoxyphenyl)methyl]-4,6-dimethylpyrimidine

Database IDs

• MDL Number: MFCD18838614
• PubChem SID: 164309682
• PubChem CID: 54592430

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1551464
• LogD (pH = 7.4): 3.155149
• Log P: 3.155149
• Molar Refractivity: 73.6043 cm^3
• Polarizability: 27.933296 Å^3
• Polar Surface Area: 35.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.323

Product Information

• Purity: 95%