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

• ChemBase ID: 245925
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c(nc(cc1Cl)C)C(C)C
• Canonical SMILES: Cc1cc(Cl)nc(n1)C(C)C
• InChI: InChI=1S/C8H11ClN2/c1-5(2)8-10-6(3)4-7(9)11-8/h4-5H,1-3H3
• InChIKey: PJCDNTVCCXJUAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4595-69-1
• MDL Number: MFCD02685656
• PubChem SID: 164301835
• PubChem CID: 3306907

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.797738
• LogD (pH = 7.4): 2.7986581
• Log P: 2.7986698
• Molar Refractivity: 47.0057 cm^3
• Polarizability: 17.690207 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%