4-chloro-6-methyl-2-(pyridin-4-yl)pyrimidine

• ChemBase ID: 264477
• Molecular Formular: C10H8ClN3
• Molecular Mass: 205.64362
• Monoisotopic Mass: 205.04067495
• SMILES: n1c(nc(cc1Cl)C)c1ccncc1
• Canonical SMILES: Cc1cc(Cl)nc(n1)c1ccncc1
• InChI: InChI=1S/C10H8ClN3/c1-7-6-9(11)14-10(13-7)8-2-4-12-5-3-8/h2-6H,1H3
• InChIKey: ZSRSIZQAKUIMTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-6-methyl-2-(pyridin-4-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-6-methyl-2-(pyridin-4-yl)pyrimidine
• Synonyms: 4-chloro-6-methyl-2-(pyridin-4-yl)pyrimidine

Database IDs

• MDL Number: MFCD00207473
• PubChem SID: 164320387
• PubChem CID: 12764705

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2201889
• LogD (pH = 7.4): 2.2225804
• Log P: 2.222611
• Molar Refractivity: 66.4341 cm^3
• Polarizability: 21.613771 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 1.626

Product Information

• Purity: 95%