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

• ChemBase ID: 253771
• Molecular Formular: C13H12Cl2N2
• Molecular Mass: 267.15378
• Monoisotopic Mass: 266.03775375
• SMILES: c1(c(nc(nc1C)Cl)C)Cc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Cc1c(C)nc(nc1C)Cl
• InChI: InChI=1S/C13H12Cl2N2/c1-8-12(9(2)17-13(15)16-8)7-10-3-5-11(14)6-4-10/h3-6H,7H2,1-2H3
• InChIKey: DTDIOZWLPWZDTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18483126
• PubChem SID: 164309681
• PubChem CID: 52908084

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9168622
• LogD (pH = 7.4): 3.9168649
• Log P: 3.9168649
• Molar Refractivity: 71.9459 cm^3
• Polarizability: 27.285946 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.117

Product Information

• Purity: 95%