5-chloro-6-ethylpyrimidin-4-amine

• ChemBase ID: 804329
• Molecular Formular: C6H8ClN3
• Molecular Mass: 157.60082
• Monoisotopic Mass: 157.04067495
• SMILES: c1(c(ncnc1CC)N)Cl
• Canonical SMILES: CCc1ncnc(c1Cl)N
• InChI: InChI=1S/C6H8ClN3/c1-2-4-5(7)6(8)10-3-9-4/h3H,2H2,1H3,(H2,8,9,10)
• InChIKey: OWYYGBFPJMRGCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-ethylpyrimidin-4-amine
• IUPAC Traditional name: 5-chloro-6-ethylpyrimidin-4-amine
• Synonyms: 5-CHLORO-6-ETHYLPYRIMIDIN-4-AMINE

Database IDs

• CAS Number: 130129-59-8

CALCULATED PROPERTIES

• LogD (pH = 7.4): 1.2478253
• Log P: 1.2512177
• Molar Refractivity: 41.7594 cm^3
• Polarizability: 15.222077 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 19.231432
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0420929

PROPERTIES

Product Information

• Purity: 98%