4-(chloromethyl)-2-(propan-2-yl)pyrimidine

• ChemBase ID: 803754
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1c(nc(nc1)C(C)C)CCl
• Canonical SMILES: ClCc1ccnc(n1)C(C)C
• InChI: InChI=1S/C8H11ClN2/c1-6(2)8-10-4-3-7(5-9)11-8/h3-4,6H,5H2,1-2H3
• InChIKey: LAENIQWRTBCLNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-2-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-(chloromethyl)-2-isopropylpyrimidine
• Synonyms: 4-(CHLOROMETHYL)-2-(PROPAN-2-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5181482
• LogD (pH = 7.4): 2.5182612
• Log P: 2.5182626
• Molar Refractivity: 45.8928 cm^3
• Polarizability: 17.650564 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%