1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 252677
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)CC
• Canonical SMILES: CCn1cc(C#N)c(=O)[nH]c1=O
• InChI: InChI=1S/C7H7N3O2/c1-2-10-4-5(3-8)6(11)9-7(10)12/h4H,2H2,1H3,(H,9,11,12)
• InChIKey: NXKKERVRGXKVFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-ethyl-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-ethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 57712-57-9
• MDL Number: MFCD08444485
• PubChem SID: 164308587
• PubChem CID: 12261431

CALCULATED PROPERTIES

• Acid pKa: 2.5095122
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3690572
• LogD (pH = 7.4): -2.4054086
• Log P: -0.46294835
• Molar Refractivity: 40.6682 cm^3
• Polarizability: 15.026264 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.458

Product Information

• Purity: 95%