6-amino-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

• ChemBase ID: 266457
• Molecular Formular: C5H4F3N3O2
• Molecular Mass: 195.0993696
• Monoisotopic Mass: 195.02556104
• SMILES: c1(c([nH]c(=O)[nH]c1=O)N)C(F)(F)F
• Canonical SMILES: Nc1[nH]c(=O)[nH]c(=O)c1C(F)(F)F
• InChI: InChI=1S/C5H4F3N3O2/c6-5(7,8)1-2(9)10-4(13)11-3(1)12/h(H4,9,10,11,12,13)
• InChIKey: FKDVQJRUQNEAGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
• IUPAC Traditional name: 6-amino-5-(trifluoromethyl)-1,3-dihydropyrimidine-2,4-dione
• Synonyms: 6-amino-5-(trifluoromethyl)-1,2,3,4-tetrahydropyrimidine-2,4-dione

Database IDs

• MDL Number: MFCD15209674
• PubChem SID: 164322367
• PubChem CID: 47002705

CALCULATED PROPERTIES

• Acid pKa: 7.457169
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.6013572
• LogD (pH = 7.4): -0.86563164
• Log P: -0.59651273
• Molar Refractivity: 44.1949 cm^3
• Polarizability: 12.508459 Å^3
• Polar Surface Area: 84.22 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.261

Product Information

• Purity: 95%