1-ethyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

• ChemBase ID: 71965
• Molecular Formular: C7H7N3O
• Molecular Mass: 149.14998
• Monoisotopic Mass: 149.05891186
• SMILES: c1ncn(c(=O)c1C#N)CC
• Canonical SMILES: N#Cc1cncn(c1=O)CC
• InChI: InChI=1S/C7H7N3O/c1-2-10-5-9-4-6(3-8)7(10)11/h4-5H,2H2,1H3
• InChIKey: ALNOIJZZESNXAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-ethyl-6-oxopyrimidine-5-carbonitrile
• Synonyms: 1-ethyl-6-oxo-1,6-dihydro-5-pyrimidinecarbonitrile; 1-Ethyl-6-oxo-1,6-dihydropyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD19982743
• PubChem SID: 162103836
• PubChem CID: 56737777

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.1654408
• LogD (pH = 7.4): -0.16544002
• Log P: -0.16544002
• Molar Refractivity: 39.5581 cm^3
• Polarizability: 14.473846 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT