4-amino-6-ethylpyrimidine-5-carbonitrile

• ChemBase ID: 804325
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(c(ncnc1CC)N)C#N
• Canonical SMILES: CCc1ncnc(c1C#N)N
• InChI: InChI=1S/C7H8N4/c1-2-6-5(3-8)7(9)11-4-10-6/h4H,2H2,1H3,(H2,9,10,11)
• InChIKey: HDBOSGCQAPOKOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-6-ethylpyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-amino-6-ethylpyrimidine-5-carbonitrile
• Synonyms: 4-AMINO-6-ETHYL-5-PYRIMIDINECARBONITRILE

Database IDs

• CAS Number: 54122-59-7

CALCULATED PROPERTIES

• Acid pKa: 18.53467
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5026167
• LogD (pH = 7.4): 0.503261
• Log P: 0.50326926
• Molar Refractivity: 42.6762 cm^3
• Polarizability: 15.128621 Å^3
• Polar Surface Area: 75.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%