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

C13H6F5N3O2S — CID 168588839

IUPAC4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(F)cc(OC(F)(F)F)cc2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6F5N3O2S/c1-24-12-20-10(6(4-19)11(22)21-12)9-7(14)2-5(3-8(9)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22)
InChIKeyBRWDRGIZNMYATH-UHFFFAOYSA-N
MW363.27 g/mol
LogP3.21
Rot. Bonds3

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

4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168588839) has the molecular formula C13H6F5N3O2S and a molecular weight of 363.27 g/mol. Its IUPAC name is 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168588839
Molecular FormulaC13H6F5N3O2S
Molecular Weight363.27 g/mol
Exact Mass363.01
IUPAC Name4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2c(F)cc(OC(F)(F)F)cc2F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H6F5N3O2S/c1-24-12-20-10(6(4-19)11(22)21-12)9-7(14)2-5(3-8(9)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22)
InChIKeyBRWDRGIZNMYATH-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-[3-bromo-5-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588258
4-(2,4-difluoro-6-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589430
4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588890
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
4-(3-bromo-2,5,6-trifluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588860
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034
4-anthracen-9-yl-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587836
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752

Frequently Asked Questions

What is the IUPAC name of 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168588839) is 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2c(F)cc(OC(F)(F)F)cc2F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is BRWDRGIZNMYATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6F5N3O2S/c1-24-12-20-10(6(4-19)11(22)21-12)9-7(14)2-5(3-8(9)15)23-13(16,17)18/h2-3H,1H3,(H,20,21,22).
What are the key properties of 4-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[2,6-difluoro-4-(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-[2,6-difluoro-4-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168588839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).