5-chloro-6-ethyl-2-methylpyrimidin-4-amine

• ChemBase ID: 804331
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: c1(c(nc(nc1CC)C)N)Cl
• Canonical SMILES: CCc1nc(C)nc(c1Cl)N
• InChI: InChI=1S/C7H10ClN3/c1-3-5-6(8)7(9)11-4(2)10-5/h3H2,1-2H3,(H2,9,10,11)
• InChIKey: ZTHHTXACOSTOGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-ethyl-2-methylpyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-6-ethyl-2-methylpyrimidin-4-amine
• Synonyms: 5-CHLORO-6-ETHYL-2-METHYLPYRIMIDIN-4-AMINE

CALCULATED PROPERTIES

• Acid pKa: 19.531012
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0025386
• LogD (pH = 7.4): 1.784642
• Log P: 1.8142707
• Molar Refractivity: 46.3838 cm^3
• Polarizability: 16.972462 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%