2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

C13H11N3OS — CID 135448842

IUPAC2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3OS/c1-2-18-13-15-11(9-6-4-3-5-7-9)10(8-14)12(17)16-13/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyFJAZUDPNBVRXPS-UHFFFAOYSA-N
MW257.32 g/mol
LogP2.42
Rot. Bonds3

About 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile

2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (PubChem CID 135448842) has the molecular formula C13H11N3OS and a molecular weight of 257.32 g/mol. Its IUPAC name is 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
PubChem CID135448842
Molecular FormulaC13H11N3OS
Molecular Weight257.32 g/mol
Exact Mass257.06
IUPAC Name2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile
SMILESCCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1
InChIInChI=1S/C13H11N3OS/c1-2-18-13-15-11(9-6-4-3-5-7-9)10(8-14)12(17)16-13/h3-7H,2H2,1H3,(H,15,16,17)
InChIKeyFJAZUDPNBVRXPS-UHFFFAOYSA-N
XLogP2.42
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.32
LogP ≤ 52.42
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
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
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-[(2,6-Difluorophenyl)methyl]-2-(propan-2-ylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402749
2-(Butan-2-ylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402753
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818
2-(Cyclopentylsulfanyl)-5-methyl-6-[(3-methylphenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402823
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile (CID 135448842) is 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is CCSc1nc(-c2ccccc2)c(C#N)c(=O)[nH]1.
What is the InChIKey of 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
The InChIKey is FJAZUDPNBVRXPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3OS/c1-2-18-13-15-11(9-6-4-3-5-7-9)10(8-14)12(17)16-13/h3-7H,2H2,1H3,(H,15,16,17).
What are the key properties of 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile?
2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile has a molecular weight of 257.32 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfanyl-6-oxo-4-phenyl-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135448842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).