2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 82833
• Molecular Formular: C8H9N3O2
• Molecular Mass: 179.17596
• Monoisotopic Mass: 179.06947654
• SMILES: [nH]1c(=O)n(cc(c1=O)C#N)C(C)C
• Canonical SMILES: N#Cc1cn(C(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C8H9N3O2/c1-5(2)11-4-6(3-9)7(12)10-8(11)13/h4-5H,1-2H3,(H,10,12,13)
• InChIKey: OKKOFTSDDHQKNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 1-isopropyl-2,4-dioxo-3H-pyrimidine-5-carbonitrile
• Synonyms: 1-isopropyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

Database IDs

• CAS Number: 57712-59-1
• MDL Number: MFCD00203975
• PubChem SID: 162069952
• PubChem CID: 2779165

CALCULATED PROPERTIES

• Acid pKa: 2.5035121
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9529666
• LogD (pH = 7.4): -1.9888402
• Log P: -0.046373334
• Molar Refractivity: 45.087 cm^3
• Polarizability: 16.844715 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%