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

C20H14F3N3O2S — CID 168590015

IUPAC2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H14F3N3O2S/c1-29-19-25-17(16(10-24)18(27)26-19)13-5-7-15(8-6-13)28-11-12-3-2-4-14(9-12)20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)
InChIKeyUSJYUJIBZAIVDK-UHFFFAOYSA-N
MW417.41 g/mol
LogP4.63
Rot. Bonds5

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

2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168590015) has the molecular formula C20H14F3N3O2S and a molecular weight of 417.41 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168590015
Molecular FormulaC20H14F3N3O2S
Molecular Weight417.41 g/mol
Exact Mass417.08
IUPAC Name2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H14F3N3O2S/c1-29-19-25-17(16(10-24)18(27)26-19)13-5-7-15(8-6-13)28-11-12-3-2-4-14(9-12)20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)
InChIKeyUSJYUJIBZAIVDK-UHFFFAOYSA-N
XLogP4.63
TPSA78.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.41
LogP ≤ 54.63
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-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589635
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168587848
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[4-[(2,3-difluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587820
2-methylsulfanyl-6-oxo-4-[4-[[5-(trifluoromethyl)-2-pyridinyl]oxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590233
4-[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590027
4-[4-[(3-fluorophenyl)methoxy]-3-[(3-fluorophenyl)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589016
4-(4-methoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135483264
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-[4-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589485
4-[4-methoxy-3-[(3-methylphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590024

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile (CID 168590015) is 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2ccc(OCc3cccc(C(F)(F)F)c3)cc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is USJYUJIBZAIVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O2S/c1-29-19-25-17(16(10-24)18(27)26-19)13-5-7-15(8-6-13)28-11-12-3-2-4-14(9-12)20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 417.41 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168590015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).