4,6-dichloro-2-(chloromethyl)pyrimidine

• ChemBase ID: 803887
• Molecular Formular: C5H3Cl3N2
• Molecular Mass: 197.44972
• Monoisotopic Mass: 195.93618115
• SMILES: c1c(nc(nc1Cl)CCl)Cl
• Canonical SMILES: ClCc1nc(Cl)cc(n1)Cl
• InChI: InChI=1S/C5H3Cl3N2/c6-2-5-9-3(7)1-4(8)10-5/h1H,2H2
• InChIKey: OGXCXLWVUKSJGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-2-(chloromethyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-2-(chloromethyl)pyrimidine
• Synonyms: 2-CHLOROMETHYL-4,6-DICHLOROPYRIMIDINE

Database IDs

• CAS Number: 19875-05-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.847079
• LogD (pH = 7.4): 2.847079
• Log P: 2.847079
• Molar Refractivity: 43.8321 cm^3
• Polarizability: 16.279726 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%