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

• ChemBase ID: 273864
• Molecular Formular: C7H7N3O2
• Molecular Mass: 165.14938
• Monoisotopic Mass: 165.05382648
• SMILES: n1(c(=O)n(cc(c1=O)C#N)C)C
• Canonical SMILES: N#Cc1cn(C)c(=O)n(c1=O)C
• InChI: InChI=1S/C7H7N3O2/c1-9-4-5(3-8)6(11)10(2)7(9)12/h4H,1-2H3
• InChIKey: QTSVXQHYGHTYLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1,3-dimethyl-2,4-dioxopyrimidine-5-carbonitrile
• Synonyms: 1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• MDL Number: MFCD06658205
• PubChem SID: 164329774
• PubChem CID: 12205682

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.59608024
• LogD (pH = 7.4): -0.59608024
• Log P: -0.59608024
• Molar Refractivity: 40.8163 cm^3
• Polarizability: 15.026264 Å^3
• Polar Surface Area: 64.41 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): -0.331

Product Information

• Purity: 95%