4-bromo-2-(6-chloropyridin-3-yl)-6-methylpyrimidine

• ChemBase ID: 282168
• Molecular Formular: C10H7BrClN3
• Molecular Mass: 284.53968
• Monoisotopic Mass: 282.95118692
• SMILES: c1(nc(cc(n1)C)Br)c1cnc(cc1)Cl
• Canonical SMILES: Clc1ccc(cn1)c1nc(C)cc(n1)Br
• InChI: InChI=1S/C10H7BrClN3/c1-6-4-8(11)15-10(14-6)7-2-3-9(12)13-5-7/h2-5H,1H3
• InChIKey: RWTIRKNHRWVQMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(6-chloropyridin-3-yl)-6-methylpyrimidine
• IUPAC Traditional name: 4-bromo-2-(6-chloropyridin-3-yl)-6-methylpyrimidine
• Synonyms: 4-bromo-2-(6-chloropyridin-3-yl)-6-methylpyrimidine

Database IDs

• MDL Number: MFCD17167263
• PubChem SID: 180667699
• PubChem CID: 50987710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3137467
• LogD (pH = 7.4): 3.3137918
• Log P: 3.3137925
• Molar Refractivity: 74.8991 cm^3
• Polarizability: 24.501625 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.525

Product Information

• Purity: 95%