4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

C14H16N2OS — CID 135561607

IUPAC4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C14H16N2OS/c1-2-12-10-13(17)16-14(15-12)18-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17)
InChIKeyVVKJMSMGFQPNRS-UHFFFAOYSA-N
MW260.36 g/mol
LogP2.67
Rot. Bonds5

About 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one

4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135561607) has the molecular formula C14H16N2OS and a molecular weight of 260.36 g/mol. Its IUPAC name is 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135561607
Molecular FormulaC14H16N2OS
Molecular Weight260.36 g/mol
Exact Mass260.10
IUPAC Name4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one
SMILESCCc1cc(=O)[nH]c(SCCc2ccccc2)n1
InChIInChI=1S/C14H16N2OS/c1-2-12-10-13(17)16-14(15-12)18-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17)
InChIKeyVVKJMSMGFQPNRS-UHFFFAOYSA-N
XLogP2.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.36
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Benzylsulfanyl)pyrimidin-4-ol
CID 241186
2-[(4-Chlorobenzyl)thio]-6-methylpyrimidin-4-ol
CID 135412226
4-(4-Amino-6-hydroxy-pyrimidin-2-ylsulfanylmethyl)-benzonitrile
CID 135427582
2-(Benzylthio)pyrimidine-4,6-diol
CID 774009
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
4-[(2,6-dichlorophenyl)methyl]-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402775
2-(Cyclohexylsulfanyl)-6-[(2,6-difluorophenyl)methyl]-3,4-dihydropyrimidin-4-one
CID 135402780
4-(1-naphthylmethyl)-2-sec-butylsulfanyl-1H-pyrimidin-6-one
CID 135402797
6-Benzyl-2-(cyclohexylsulfanyl)-3,4-dihydropyrimidin-4-one
CID 135402808
2-[(4-Methylbenzyl)sulfanyl]-3,5,6,7-Tetrahydro-4h-Cyclopenta[d]pyrimidin-4-One
CID 135412231

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one (CID 135561607) is 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is CCc1cc(=O)[nH]c(SCCc2ccccc2)n1.
What is the InChIKey of 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is VVKJMSMGFQPNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2OS/c1-2-12-10-13(17)16-14(15-12)18-9-8-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H,15,16,17).
What are the key properties of 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one?
4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 260.36 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(2-phenylethylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135561607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).