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

C19H12F3N3OS — CID 135441013

IUPAC6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C19H12F3N3OS/c20-19(21,22)14-8-4-5-12(9-14)11-27-18-24-16(13-6-2-1-3-7-13)15(10-23)17(26)25-18/h1-9H,11H2,(H,24,25,26)
InChIKeyVLQLCRVTTSCBBQ-UHFFFAOYSA-N
MW387.39 g/mol
LogP4.62
Rot. Bonds4

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

6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile (PubChem CID 135441013) has the molecular formula C19H12F3N3OS and a molecular weight of 387.39 g/mol. Its IUPAC name is 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
PubChem CID135441013
Molecular FormulaC19H12F3N3OS
Molecular Weight387.39 g/mol
Exact Mass387.07
IUPAC Name6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C19H12F3N3OS/c20-19(21,22)14-8-4-5-12(9-14)11-27-18-24-16(13-6-2-1-3-7-13)15(10-23)17(26)25-18/h1-9H,11H2,(H,24,25,26)
InChIKeyVLQLCRVTTSCBBQ-UHFFFAOYSA-N
XLogP4.62
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.39
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
4-[1-(2,6-difluorophenyl)propyl]-5-methyl-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 136164326
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-propylsulfanyl-1H-pyrimidin-6-one
CID 136624355
2-[(2-fluorobenzyl)thio]-6-phenyl-4(3H)-pyrimidinone
CID 135403416
2-[(2-Chlorobenzyl)sulfanyl]-4-hydroxy-6-phenyl-5-pyrimidinecarbonitrile
CID 135416151

Frequently Asked Questions

What is the IUPAC name of 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile (CID 135441013) is 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
The InChIKey is VLQLCRVTTSCBBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F3N3OS/c20-19(21,22)14-8-4-5-12(9-14)11-27-18-24-16(13-6-2-1-3-7-13)15(10-23)17(26)25-18/h1-9H,11H2,(H,24,25,26).
What are the key properties of 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile?
6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile has a molecular weight of 387.39 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-4-phenyl-2-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135441013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).