6-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 54650
• Molecular Formular: C6H8N2O2
• Molecular Mass: 140.13992
• Monoisotopic Mass: 140.05857751
• SMILES: [nH]1c(=O)[nH]c(cc1=O)CC
• Canonical SMILES: CCc1cc(=O)[nH]c(=O)[nH]1
• InChI: InChI=1S/C6H8N2O2/c1-2-4-3-5(9)8-6(10)7-4/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: JKUXMZDHLUUPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-ethyl-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-Ethyl-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• CAS Number: 15043-03-5
• MDL Number: MFCD18377697
• PubChem SID: 162059413
• PubChem CID: 246001

CALCULATED PROPERTIES

• Acid pKa: 10.035473
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.13070841
• LogD (pH = 7.4): -0.13168861
• Log P: -0.1306959
• Molar Refractivity: 36.3124 cm^3
• Polarizability: 13.29664 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209 °C; 207-209°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%