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

C18H11F3N4O2S — CID 168590233

IUPAC2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11F3N4O2S/c1-28-17-24-15(13(8-22)16(26)25-17)10-2-5-12(6-3-10)27-14-7-4-11(9-23-14)18(19,20)21/h2-7,9H,1H3,(H,24,25,26)
InChIKeyUFEXDQDRQLAERQ-UHFFFAOYSA-N
MW404.37 g/mol
LogP4.24
Rot. Bonds4

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

2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168590233) has the molecular formula C18H11F3N4O2S and a molecular weight of 404.37 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168590233
Molecular FormulaC18H11F3N4O2S
Molecular Weight404.37 g/mol
Exact Mass404.06
IUPAC Name2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C18H11F3N4O2S/c1-28-17-24-15(13(8-22)16(26)25-17)10-2-5-12(6-3-10)27-14-7-4-11(9-23-14)18(19,20)21/h2-7,9H,1H3,(H,24,25,26)
InChIKeyUFEXDQDRQLAERQ-UHFFFAOYSA-N
XLogP4.24
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590015
4-[4-[(2-methylpropan-2-yl)oxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589206
2-methylsulfanyl-6-oxo-4-(4-propan-2-yloxyphenyl)-1H-pyrimidine-5-carbonitrile
CID 168587605
2-methylsulfanyl-6-oxo-4-[4-(trifluoromethylsulfanyl)phenyl]-1H-pyrimidine-5-carbonitrile
CID 168588262
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-(3-methoxypropoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590153
6-oxo-4-(4-phenoxyphenyl)-2-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
CID 136968977
2-methylsulfanyl-4-[4-(4-methylsulfanylphenyl)phenyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587622
4-[3-methoxy-4-(trifluoromethyl)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589752
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile (CID 168590233) is 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(Oc3ccc(C(F)(F)F)cn3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is UFEXDQDRQLAERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N4O2S/c1-28-17-24-15(13(8-22)16(26)25-17)10-2-5-12(6-3-10)27-14-7-4-11(9-23-14)18(19,20)21/h2-7,9H,1H3,(H,24,25,26).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 404.37 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).