4,6-dichloro-5-methyl-2-(2-methylpropyl)pyrimidine

• ChemBase ID: 283885
• Molecular Formular: C9H12Cl2N2
• Molecular Mass: 219.11098
• Monoisotopic Mass: 218.03775375
• SMILES: n1c(c(c(nc1CC(C)C)Cl)C)Cl
• Canonical SMILES: CC(Cc1nc(Cl)c(c(n1)Cl)C)C
• InChI: InChI=1S/C9H12Cl2N2/c1-5(2)4-7-12-8(10)6(3)9(11)13-7/h5H,4H2,1-3H3
• InChIKey: HPHVLUOXUHLPHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dichloro-5-methyl-2-(2-methylpropyl)pyrimidine
• IUPAC Traditional name: 4,6-dichloro-5-methyl-2-(2-methylpropyl)pyrimidine
• Synonyms: 4,6-dichloro-5-methyl-2-(2-methylpropyl)pyrimidine

Database IDs

• MDL Number: MFCD18844043
• PubChem SID: 180669416
• PubChem CID: 54595783

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.146845
• LogD (pH = 7.4): 4.1468453
• Log P: 4.1468453
• Molar Refractivity: 57.8966 cm^3
• Polarizability: 21.504505 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.621

Product Information

• Purity: 95%