4-chloro-2-methyl-6-propylpyrimidine

• ChemBase ID: 34277
• Molecular Formular: C8H11ClN2
• Molecular Mass: 170.63934
• Monoisotopic Mass: 170.06107604
• SMILES: n1c(cc(nc1C)CCC)Cl
• Canonical SMILES: CCCc1cc(Cl)nc(n1)C
• InChI: InChI=1S/C8H11ClN2/c1-3-4-7-5-8(9)11-6(2)10-7/h5H,3-4H2,1-2H3
• InChIKey: FEGACAXTXUGYEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-methyl-6-propylpyrimidine
• IUPAC Traditional name: 4-chloro-2-methyl-6-propylpyrimidine
• Synonyms: 4-Chloro-2-methyl-6-propylpyrimidine

Database IDs

• CAS Number: 89967-20-4
• MDL Number: MFCD07365353
• PubChem SID: 160997584
• PubChem CID: 13153436

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.680952
• LogD (pH = 7.4): 2.6822312
• Log P: 2.6822476
• Molar Refractivity: 47.0322 cm^3
• Polarizability: 17.690372 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false