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

• ChemBase ID: 82829
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [nH]1c(=O)n(C2CC2)cc(c1=O)C#N
• Canonical SMILES: N#Cc1cn(C2CC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H7N3O2/c9-3-5-4-11(6-1-2-6)8(13)10-7(5)12/h4,6H,1-2H2,(H,10,12,13)
• InChIKey: JYEPSAYHKIJMKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 175203-44-8
• MDL Number: MFCD00203325
• PubChem SID: 162069948
• PubChem CID: 2779160

CALCULATED PROPERTIES

• Acid pKa: 2.5026002
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.260858
• LogD (pH = 7.4): -2.2966597
• Log P: -0.35419178
• Molar Refractivity: 43.1308 cm^3
• Polarizability: 16.141558 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.633

Product Information

• Purity: 95%; 97%