4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C13H6F5N3O2S — CID 168588890

IUPAC4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c(OC(F)(F)F)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6F5N3O2S/c1-24-12-20-9(6(4-19)11(22)21-12)5-2-3-7(14)10(8(5)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22)
InChIKeyJEQXPJVWSNJSPX-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.21
Rot. Bonds3

About 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588890) has the molecular formula C13H6F5N3O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588890
Molecular FormulaC13H6F5N3O2S
Molecular Weight363.27 g/mol
Exact Mass363.01
IUPAC Name4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c(OC(F)(F)F)c2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6F5N3O2S/c1-24-12-20-9(6(4-19)11(22)21-12)5-2-3-7(14)10(8(5)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22)
InChIKeyJEQXPJVWSNJSPX-UHFFFAOYSA-N
XLogP3.21
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589063
4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588839
4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589780
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-(2-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-[3-bromo-5-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588258
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069

Frequently Asked Questions

What is the IUPAC name of 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588890) is 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)c(OC(F)(F)F)c2F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is JEQXPJVWSNJSPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3O2S/c1-24-12-20-9(6(4-19)11(22)21-12)5-2-3-7(14)10(8(5)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22).
What are the key properties of 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 363.27 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).