2-(ethylamino)pyrimidine-5-carbonitrile

• ChemBase ID: 308442
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: c1(ncc(C#N)cn1)NCC
• Canonical SMILES: CCNc1ncc(cn1)C#N
• InChI: InChI=1S/C7H8N4/c1-2-9-7-10-4-6(3-8)5-11-7/h4-5H,2H2,1H3,(H,9,10,11)
• InChIKey: LOHQYUNCKWKNPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(ethylamino)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 2-(ethylamino)pyrimidine-5-carbonitrile
• Synonyms: 2-(ethylamino)-5-pyrimidinecarbonitrile

Database IDs

• CAS Number: 1033693-16-1
• MDL Number: MFCD10686623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.41420332
• LogD (pH = 7.4): 0.41420373
• Log P: 0.41420376
• Molar Refractivity: 43.3323 cm^3
• Polarizability: 15.206493 Å^3
• Polar Surface Area: 61.6 Å^2