1-cyclohexyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 131556
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1cn(c(=O)[nH]c1=O)C1CCCCC1
• Canonical SMILES: O=c1[nH]c(=O)ccn1C1CCCCC1
• InChI: InChI=1S/C10H14N2O2/c13-9-6-7-12(10(14)11-9)8-4-2-1-3-5-8/h6-8H,1-5H2,(H,11,13,14)
• InChIKey: SYRKUUKGYSRJPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclohexyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 1-cyclohexyl-3H-pyrimidine-2,4-dione
• Synonyms: N-Cyclohexyluracil; 1-Cyclohexyluracil

Database IDs

• CAS Number: 712-43-6
• MDL Number: MFCD00038460
• PubChem SID: 24893014; 162225834
• PubChem CID: 96505

CALCULATED PROPERTIES

• Acid pKa: 10.056353
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1676437
• LogD (pH = 7.4): 1.1667094
• Log P: 1.1676556
• Molar Refractivity: 51.8802 cm^3
• Polarizability: 19.895752 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: faint yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C