4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

C14H9F4N3OS — CID 168589063

IUPAC4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c(C)c2C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9F4N3OS/c1-6-9(15)4-3-7(10(6)14(16,17)18)11-8(5-19)12(22)21-13(20-11)23-2/h3-4H,1-2H3,(H,20,21,22)
InChIKeyIFJSHVFMILRHBU-UHFFFAOYSA-N
MW343.31 g/mol
LogP3.50
Rot. Bonds2

About 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589063) has the molecular formula C14H9F4N3OS and a molecular weight of 343.31 g/mol. Its IUPAC name is 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589063
Molecular FormulaC14H9F4N3OS
Molecular Weight343.31 g/mol
Exact Mass343.04
IUPAC Name4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(F)c(C)c2C(F)(F)F)c(C#N)c(=O)[nH]1
InChIInChI=1S/C14H9F4N3OS/c1-6-9(15)4-3-7(10(6)14(16,17)18)11-8(5-19)12(22)21-13(20-11)23-2/h3-4H,1-2H3,(H,20,21,22)
InChIKeyIFJSHVFMILRHBU-UHFFFAOYSA-N
XLogP3.50
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.31
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
4-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588890
4-(2,3-difluoro-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588663
4-[2-(2-fluorophenyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587651
4-(3-bromo-4-chloro-2-fluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588792
4-[2-iodo-5-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588526
4-(5-fluoroquinolin-8-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589780
4-(1-fluoronaphthalen-2-yl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588585
4-(4-tert-butyl-2-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588781
4-(4-cyano-2,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589069
4-[5-bromo-2-hydroxy-3-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588473
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245

Frequently Asked Questions

What is the IUPAC name of 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589063) is 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(F)c(C)c2C(F)(F)F)c(C#N)c(=O)[nH]1.
What is the InChIKey of 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IFJSHVFMILRHBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F4N3OS/c1-6-9(15)4-3-7(10(6)14(16,17)18)11-8(5-19)12(22)21-13(20-11)23-2/h3-4H,1-2H3,(H,20,21,22).
What are the key properties of 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 343.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).