pyrimidine-2,4-dicarbonitrile

• ChemBase ID: 803938
• Molecular Formular: C6H2N4
• Molecular Mass: 130.10688
• Monoisotopic Mass: 130.02794608
• SMILES: c1c(nc(nc1)C#N)C#N
• Canonical SMILES: N#Cc1ccnc(n1)C#N
• InChI: InChI=1S/C6H2N4/c7-3-5-1-2-9-6(4-8)10-5/h1-2H
• InChIKey: YFSLDGHGVUTAQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2,4-dicarbonitrile
• IUPAC Traditional name: pyrimidine-2,4-dicarbonitrile
• Synonyms: 2,4-PYRIMIDINEDICARBONITRILE

Database IDs

• CAS Number: 75928-84-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.83544743
• LogD (pH = 7.4): 0.83544743
• Log P: 0.83544743
• Molar Refractivity: 33.4544 cm^3
• Polarizability: 12.25591 Å^3
• Polar Surface Area: 73.36 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%