4-(dimethylamino)pyrimidine-5-carbonitrile

• ChemBase ID: 83874
• Molecular Formular: C7H8N4
• Molecular Mass: 148.16522
• Monoisotopic Mass: 148.07489628
• SMILES: n1cncc(c1N(C)C)C#N
• Canonical SMILES: N#Cc1cncnc1N(C)C
• InChI: InChI=1S/C7H8N4/c1-11(2)7-6(3-8)4-9-5-10-7/h4-5H,1-2H3
• InChIKey: DKUWBQWMCSAZHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)pyrimidine-5-carbonitrile
• IUPAC Traditional name: 4-(dimethylamino)pyrimidine-5-carbonitrile
• Synonyms: 4-(dimethylamino)pyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD00203663
• PubChem SID: 162070991
• PubChem CID: 2781050

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60824853
• LogD (pH = 7.4): 0.608332
• Log P: 0.60833305
• Molar Refractivity: 43.186 cm^3
• Polarizability: 15.203546 Å^3
• Polar Surface Area: 52.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true