2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one

C18H22N2OS — CID 135402745

IUPAC2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(SC2CCCC2)n1
InChIInChI=1S/C18H22N2OS/c1-2-15(13-8-4-3-5-9-13)16-12-17(21)20-18(19-16)22-14-10-6-7-11-14/h3-5,8-9,12,14-15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyPLHYYYWOVPEETM-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.35
Rot. Bonds5

About 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one

2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one (PubChem CID 135402745) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
PubChem CID135402745
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one
SMILESCCC(c1ccccc1)c1cc(=O)[nH]c(SC2CCCC2)n1
InChIInChI=1S/C18H22N2OS/c1-2-15(13-8-4-3-5-9-13)16-12-17(21)20-18(19-16)22-14-10-6-7-11-14/h3-5,8-9,12,14-15H,2,6-7,10-11H2,1H3,(H,19,20,21)
InChIKeyPLHYYYWOVPEETM-UHFFFAOYSA-N
XLogP4.35
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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
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
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
5-isopropyl-2-((methylthiomethyl)thio)-6-(benzyl)pyrimidin-4(1H)-one
CID 135484529
6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one?
The IUPAC name of 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one (CID 135402745) is 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one?
The canonical SMILES for 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one is CCC(c1ccccc1)c1cc(=O)[nH]c(SC2CCCC2)n1.
What is the InChIKey of 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one?
The InChIKey is PLHYYYWOVPEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-2-15(13-8-4-3-5-9-13)16-12-17(21)20-18(19-16)22-14-10-6-7-11-14/h3-5,8-9,12,14-15H,2,6-7,10-11H2,1H3,(H,19,20,21).
What are the key properties of 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one?
2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one has a molecular weight of 314.45 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentylsulfanyl-4-(1-phenylpropyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).