2-(chloromethyl)-5-(propan-2-yl)pyrimidine

• ChemBase ID: 801998
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1(cnc(nc1)CCl)C(C)C
• Canonical SMILES: ClCc1ncc(cn1)C(C)C
• InChI: InChI=1S/C8H11ClN2/c1-6(2)7-4-10-8(3-9)11-5-7/h4-6H,3H2,1-2H3
• InChIKey: QEPFIRFKVVBMAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 2-(chloromethyl)-5-isopropylpyrimidine
• Synonyms: 2-(CHLOROMETHYL)-5-(PROPAN-2-YL)PYRIMIDINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3598766
• LogD (pH = 7.4): 2.3598802
• Log P: 2.3598802
• Molar Refractivity: 46.2907 cm^3
• Polarizability: 17.651842 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%