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

C14H10F3N3O2S — CID 168589750

IUPAC4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-9-5-3-4-7(10(9)14(15,16)17)11-8(6-18)12(21)20-13(19-11)23-2/h3-5H,1-2H3,(H,19,20,21)
InChIKeyZIIZCRKMRLDQIO-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.06
Rot. Bonds3

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

4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589750) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589750
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-9-5-3-4-7(10(9)14(15,16)17)11-8(6-18)12(21)20-13(19-11)23-2/h3-5H,1-2H3,(H,19,20,21)
InChIKeyZIIZCRKMRLDQIO-UHFFFAOYSA-N
XLogP3.06
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.31
LogP ≤ 53.06
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-fluoro-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135508021
4-[4-fluoro-3-methyl-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589063
4-[2-(cyanomethoxy)-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589775
4-[2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590066
4-(3-methoxy-2-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589353
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
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-[2,4-difluoro-3-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588890
4-[2-[(4-fluorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589664
4-(2,5-dimethoxy-4-methylphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588245
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589750) is 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cccc(-c2nc(SC)[nH]c(=O)c2C#N)c1C(F)(F)F.
What is the InChIKey of 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is ZIIZCRKMRLDQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-22-9-5-3-4-7(10(9)14(15,16)17)11-8(6-18)12(21)20-13(19-11)23-2/h3-5H,1-2H3,(H,19,20,21).
What are the key properties of 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 341.31 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).