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

• ChemBase ID: 40422
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c1(=O)n(cc(c(=O)[nH]1)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1cn(N2CCCCC2)c(=O)[nH]c1=O
• InChI: InChI=1S/C10H12N4O2/c11-6-8-7-14(10(16)12-9(8)15)13-4-2-1-3-5-13/h7H,1-5H2,(H,12,15,16)
• InChIKey: MINGVSNUGMBYHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-(piperidin-1-yl)-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dioxo-1-(piperidin-1-yl)-3H-pyrimidine-5-carbonitrile
• Synonyms: 2,4-Dioxo-1-piperidino-1,2,3,4-tetrahydro-5-pyrimidinecarbonitrile

Database IDs

• MDL Number: MFCD00172932
• PubChem SID: 162045185
• PubChem CID: 2763482

CALCULATED PROPERTIES

• Acid pKa: 2.0775266
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2551792
• LogD (pH = 7.4): -2.2665691
• Log P: -0.6772716
• Molar Refractivity: 56.2583 cm^3
• Polarizability: 21.218538 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 265 - 269 °C; 265-269°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%