4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

C14H12FN3OS — CID 135431554

IUPAC4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C14H12FN3OS/c1-2-12-11(7-16)13(19)18-14(17-12)20-8-9-3-5-10(15)6-4-9/h3-6H,2,8H2,1H3,(H,17,18,19)
InChIKeyIIUPFRTWPLSMHK-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.64
Rot. Bonds4

About 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile

4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (PubChem CID 135431554) has the molecular formula C14H12FN3OS and a molecular weight of 289.34 g/mol. Its IUPAC name is 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
PubChem CID135431554
Molecular FormulaC14H12FN3OS
Molecular Weight289.34 g/mol
Exact Mass289.07
IUPAC Name4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile
SMILESCCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1C#N
InChIInChI=1S/C14H12FN3OS/c1-2-12-11(7-16)13(19)18-14(17-12)20-8-9-3-5-10(15)6-4-9/h3-6H,2,8H2,1H3,(H,17,18,19)
InChIKeyIIUPFRTWPLSMHK-UHFFFAOYSA-N
XLogP2.64
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.64
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

4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
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
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
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
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
ST50189370
CID 135412240

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The IUPAC name of 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile (CID 135431554) is 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The canonical SMILES for 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is CCc1nc(SCc2ccc(F)cc2)[nH]c(=O)c1C#N.
What is the InChIKey of 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
The InChIKey is IIUPFRTWPLSMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3OS/c1-2-12-11(7-16)13(19)18-14(17-12)20-8-9-3-5-10(15)6-4-9/h3-6H,2,8H2,1H3,(H,17,18,19).
What are the key properties of 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile?
4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidine-5-carbonitrile is sourced from PubChem (CID 135431554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).