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

C18H11F2N3OS — CID 135907765

IUPAC2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C18H11F2N3OS/c19-14-8-4-7-12(15(14)20)10-25-18-22-16(11-5-2-1-3-6-11)13(9-21)17(24)23-18/h1-8H,10H2,(H,22,23,24)
InChIKeyKQZBOUOJJPVBKW-UHFFFAOYSA-N
MW355.37 g/mol
LogP3.88
Rot. Bonds4

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

2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135907765) has the molecular formula C18H11F2N3OS and a molecular weight of 355.37 g/mol. Its IUPAC name is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135907765
Molecular FormulaC18H11F2N3OS
Molecular Weight355.37 g/mol
Exact Mass355.06
IUPAC Name2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESN#Cc1c(-c2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O
InChIInChI=1S/C18H11F2N3OS/c19-14-8-4-7-12(15(14)20)10-25-18-22-16(11-5-2-1-3-6-11)13(9-21)17(24)23-18/h1-8H,10H2,(H,22,23,24)
InChIKeyKQZBOUOJJPVBKW-UHFFFAOYSA-N
XLogP3.88
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.37
LogP ≤ 53.88
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-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135401050
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402750
2-(Cyclopentylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402751
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
6-[1-(2,6-Difluorophenyl)ethyl]-5-methyl-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402741
2-(Butan-2-ylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402742
2-(Cyclopentylsulfanyl)-6-[1-(2,6-difluorophenyl)ethyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402743
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

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135907765) is 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is N#Cc1c(-c2ccccc2)nc(SCc2cccc(F)c2F)[nH]c1=O.
What is the InChIKey of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is KQZBOUOJJPVBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F2N3OS/c19-14-8-4-7-12(15(14)20)10-25-18-22-16(11-5-2-1-3-6-11)13(9-21)17(24)23-18/h1-8H,10H2,(H,22,23,24).
What are the key properties of 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 355.37 g/mol, XLogP of 3.88, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluorophenyl)methylsulfanyl]-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135907765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).