4-chloro-2-methyl-5-(propan-2-yl)pyrimidine

• ChemBase ID: 57195
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: c1nc(nc(c1C(C)C)Cl)C
• Canonical SMILES: Cc1ncc(c(n1)Cl)C(C)C
• InChI: InChI=1S/C8H11ClN2/c1-5(2)7-4-10-6(3)11-8(7)9/h4-5H,1-3H3
• InChIKey: AYJVOUWHWPMKEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-5-(propan-2-yl)pyrimidine
• IUPAC Traditional name: 4-chloro-5-isopropyl-2-methylpyrimidine
• Synonyms: 4-Chloro-5-isopropyl-2-methylpyrimidine

Database IDs

• CAS Number: 1015846-31-7
• MDL Number: MFCD09971217
• PubChem SID: 162061958
• PubChem CID: 24903698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6400466
• LogD (pH = 7.4): 2.6402845
• Log P: 2.6402876
• Molar Refractivity: 47.4036 cm^3
• Polarizability: 17.69135 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false