5-benzyl-2-chloro-4,6-dimethylpyrimidine

• ChemBase ID: 282594
• Molecular Formular: C13H13ClN2
• Molecular Mass: 232.70872
• Monoisotopic Mass: 232.07672611
• SMILES: c1(c(nc(nc1C)Cl)C)Cc1ccccc1
• Canonical SMILES: Clc1nc(C)c(c(n1)C)Cc1ccccc1
• InChI: InChI=1S/C13H13ClN2/c1-9-12(10(2)16-13(14)15-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: PVUZFRQRBVFCLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-benzyl-2-chloro-4,6-dimethylpyrimidine
• IUPAC Traditional name: 5-benzyl-2-chloro-4,6-dimethylpyrimidine
• Synonyms: 5-benzyl-2-chloro-4,6-dimethylpyrimidine

Database IDs

• MDL Number: MFCD18380781
• PubChem SID: 180668125
• PubChem CID: 50987748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3128176
• LogD (pH = 7.4): 3.3128202
• Log P: 3.3128202
• Molar Refractivity: 67.1411 cm^3
• Polarizability: 25.41393 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 42 - 44°C
• Hydrophobicity(logP): 3.404

Product Information

• Purity: 95%