2,4-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carbonitrile

• ChemBase ID: 6781
• Molecular Formular: C12H6F3N3O2
• Molecular Mass: 281.1901496
• Monoisotopic Mass: 281.04121111
• SMILES: c1c(cc(cc1)n1c(=O)[nH]c(=O)c(c1)C#N)C(F)(F)F
• Canonical SMILES: N#Cc1cn(c2cccc(c2)C(F)(F)F)c(=O)[nH]c1=O
• InChI: InChI=1S/C12H6F3N3O2/c13-12(14,15)8-2-1-3-9(4-8)18-6-7(5-16)10(19)17-11(18)20/h1-4,6H,(H,17,19,20)
• InChIKey: WRRPMKHYWNEDAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydropyrimidine-5-carbonitrile
• IUPAC Traditional name: 2,4-dioxo-1-[3-(trifluoromethyl)phenyl]-3H-pyrimidine-5-carbonitrile
• Synonyms: 5-Cyano-1-[3-(trifluoromethyl)phenyl]uracil; 5-Cyano-1-[3-(trifluoromethyl)phenyl]uracil 97%

Database IDs

• CAS Number: 75838-24-3
• MDL Number: MFCD00203322
• PubChem SID: 160970088
• PubChem CID: 2736742

CALCULATED PROPERTIES

• Acid pKa: 0.9250941
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2258931
• LogD (pH = 7.4): -0.22688124
• Log P: 1.7160506
• Molar Refractivity: 61.6709 cm^3
• Polarizability: 22.188715 Å^3
• Polar Surface Area: 73.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230-233°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false