5-(trifluoromethyl)-2,3,4,5-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 9222
• Molecular Formular: C5H3F3N2O2
• Molecular Mass: 180.0847296
• Monoisotopic Mass: 180.01466201
• SMILES: C(F)(F)(F)C1C(=O)NC(=O)N=C1
• Canonical SMILES: FC(C1C=NC(=O)NC1=O)(F)F
• InChI: InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1-2H,(H,10,11,12)
• InChIKey: MRXNHQUYKAKAAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)-2,3,4,5-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 5-(trifluoromethyl)-3,5-dihydropyrimidine-2,4-dione
• Synonyms: 5-(Trifluoromethyl)uracil

Database IDs

• CAS Number: 54-20-6
• MDL Number: MFCD00006024
• PubChem SID: 160972529
• PubChem CID: 46735517

CALCULATED PROPERTIES

• Acid pKa: 5.529716
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.43795523
• LogD (pH = 7.4): -1.8293568
• Log P: -0.15474516
• Molar Refractivity: 30.5913 cm^3
• Polarizability: 11.206759 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251-254°C

Safety Information

• RTECS: YR1750000
• TSCA Listed: false

Product Information

• Purity: 97+%