2-(diethylamino)pyrimidine-4-carbonitrile

• ChemBase ID: 51171
• Molecular Formular: C9H12N4
• Molecular Mass: 176.21838
• Monoisotopic Mass: 176.1061964
• SMILES: c1(nc(C#N)ccn1)N(CC)CC
• Canonical SMILES: CCN(c1nccc(n1)C#N)CC
• InChI: InChI=1S/C9H12N4/c1-3-13(4-2)9-11-6-5-8(7-10)12-9/h5-6H,3-4H2,1-2H3
• InChIKey: SLDCVYJSQXNFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(diethylamino)pyrimidine-4-carbonitrile
• IUPAC Traditional name: 2-(diethylamino)pyrimidine-4-carbonitrile
• Synonyms: 2-(Diethylamino)-4-pyrimidinecarbonitrile

Database IDs

• CAS Number: 75825-49-9
• MDL Number: MFCD15202259
• PubChem SID: 162055934
• PubChem CID: 12570274

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7921274
• LogD (pH = 7.4): 1.7921277
• Log P: 1.7921277
• Molar Refractivity: 51.9437 cm^3
• Polarizability: 18.884026 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 50 - 51 °C; 50-51°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%