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

C20H14F3N3O3S — CID 168587848

IUPAC2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(COc3ccc(OC(F)(F)F)cc3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H14F3N3O3S/c1-30-19-25-17(16(10-24)18(27)26-19)13-4-2-3-12(9-13)11-28-14-5-7-15(8-6-14)29-20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)
InChIKeyFAIORQKIOGQMSU-UHFFFAOYSA-N
MW433.41 g/mol
LogP4.51
Rot. Bonds6

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

2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 168587848) has the molecular formula C20H14F3N3O3S and a molecular weight of 433.41 g/mol. Its IUPAC name is 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
PubChem CID168587848
Molecular FormulaC20H14F3N3O3S
Molecular Weight433.41 g/mol
Exact Mass433.07
IUPAC Name2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile
SMILESCSc1nc(-c2cccc(COc3ccc(OC(F)(F)F)cc3)c2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C20H14F3N3O3S/c1-30-19-25-17(16(10-24)18(27)26-19)13-4-2-3-12(9-13)11-28-14-5-7-15(8-6-14)29-20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27)
InChIKeyFAIORQKIOGQMSU-UHFFFAOYSA-N
XLogP4.51
TPSA88.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.41
LogP ≤ 54.51
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

2-methylsulfanyl-6-oxo-4-[4-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-1H-pyrimidine-5-carbonitrile
CID 168590015
4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587919
4-[3-[(4-chlorophenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590315
4-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168587520
4-[4-methoxy-3-[[3-(trifluoromethyl)phenyl]methoxy]phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168589635
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-[3-(cyanomethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588095
4-[3-(4-fluorophenoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168590161
4-(4-methyl-3-phenylmethoxyphenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588192
4-[3-bromo-5-(trifluoromethoxy)phenyl]-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588258
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-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile (CID 168587848) is 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile is CSc1nc(-c2cccc(COc3ccc(OC(F)(F)F)cc3)c2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is FAIORQKIOGQMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N3O3S/c1-30-19-25-17(16(10-24)18(27)26-19)13-4-2-3-12(9-13)11-28-14-5-7-15(8-6-14)29-20(21,22)23/h2-9H,11H2,1H3,(H,25,26,27).
What are the key properties of 2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile?
2-methylsulfanyl-6-oxo-4-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 433.41 g/mol, XLogP of 4.51, 6 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-[3-[[4-(trifluoromethoxy)phenoxy]methyl]phenyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 168587848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).