5-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 74544
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: [nH]1c(=O)[nH]cc(c1=O)C1CC1
• Canonical SMILES: O=c1[nH]c(=O)[nH]cc1C1CC1
• InChI: InChI=1S/C7H8N2O2/c10-6-5(4-1-2-4)3-8-7(11)9-6/h3-4H,1-2H2,(H2,8,9,10,11)
• InChIKey: KGXDLKKSLKCKNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-cyclopropyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 5-Cyclopropyluracil

Database IDs

• MDL Number: MFCD06800532
• PubChem SID: 162039463
• PubChem CID: 6991953

CALCULATED PROPERTIES

• Acid pKa: 10.007678
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.191892
• LogD (pH = 7.4): -0.1929369
• Log P: -0.19187865
• Molar Refractivity: 37.6738 cm^3
• Polarizability: 14.412624 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220-222(dec)°C