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

• ChemBase ID: 16787
• Molecular Formular: C7H10ClN3
• Molecular Mass: 171.6274
• Monoisotopic Mass: 171.05632502
• SMILES: c1(c(nc(nc1Cl)N)C)CC
• Canonical SMILES: CCc1c(C)nc(nc1Cl)N
• InChI: InChI=1S/C7H10ClN3/c1-3-5-4(2)10-7(9)11-6(5)8/h3H2,1-2H3,(H2,9,10,11)
• InChIKey: PYPBCCFJYPGJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-5-ethyl-6-methylpyrimidin-2-amine
• IUPAC Traditional name: 4-chloro-5-ethyl-6-methylpyrimidin-2-amine
• Synonyms: 4-Chloro-5-ethyl-6-methyl-pyrimidin-2-ylamine

Database IDs

• MDL Number: MFCD00219498
• PubChem SID: 160980094
• PubChem CID: 676462

CALCULATED PROPERTIES

• Acid pKa: 17.13615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8026857
• LogD (pH = 7.4): 1.8130438
• Log P: 1.8131776
• Molar Refractivity: 47.4685 cm^3
• Polarizability: 17.01282 Å^3
• Polar Surface Area: 51.8 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false