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75838-24-3 molecular structure
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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 and InChIs

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

Cite this record

CBID:6781 http://www.chembase.cn/molecule-6781.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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%
CAS Number
75838-24-3
MDL Number
MFCD00203322
PubChem SID
160970088
PubChem CID
2736742

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2736742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 0.9250941  H Acceptors
H Donor LogD (pH = 5.5) -0.2258931 
LogD (pH = 7.4) -0.22688124  Log P 1.7160506 
Molar Refractivity 61.6709 cm3 Polarizability 22.188715 Å3
Polar Surface Area 73.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Melting Point
230-233°C expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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