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

C14H10F3N3O2S — CID 168589752

IUPAC4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-10-5-7(3-4-9(10)14(15,16)17)11-8(6-18)12(21)20-13(19-11)23-2/h3-5H,1-2H3,(H,19,20,21)
InChIKeyNDDNAJXWHYSQBG-UHFFFAOYSA-N
MW341.31 g/mol
LogP3.06
Rot. Bonds3

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

4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 168589752) has the molecular formula C14H10F3N3O2S and a molecular weight of 341.31 g/mol. Its IUPAC name is 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID168589752
Molecular FormulaC14H10F3N3O2S
Molecular Weight341.31 g/mol
Exact Mass341.04
IUPAC Name4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCOc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1C(F)(F)F
InChIInChI=1S/C14H10F3N3O2S/c1-22-10-5-7(3-4-9(10)14(15,16)17)11-8(6-18)12(21)20-13(19-11)23-2/h3-5H,1-2H3,(H,19,20,21)
InChIKeyNDDNAJXWHYSQBG-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-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589635
[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenyl] 2-methylpropanoate
CID 168587858
4-(4-hexoxy-3-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590243
2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetamide
CID 168587737
4-[4-methoxy-3-[(4-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590021
methyl 2-[4-(5-cyano-2-methylsulfanyl-6-oxo-1H-pyrimidin-4-yl)-2-methoxyphenoxy]acetate
CID 168589932
4-[3-methoxy-2-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589750
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-methoxy-3-[(4-methoxyphenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590424
4-(3,5-difluorophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588034

Frequently Asked Questions

What is the IUPAC name of 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile (CID 168589752) is 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is COc1cc(-c2nc(SC)[nH]c(=O)c2C#N)ccc1C(F)(F)F.
What is the InChIKey of 4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is NDDNAJXWHYSQBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3N3O2S/c1-22-10-5-7(3-4-9(10)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-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile?
4-[3-methoxy-4-(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-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168589752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).