4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one

C17H20N2OS — CID 135402795

IUPAC4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C17H20N2OS/c1-12-15(11-13-7-3-2-4-8-13)18-17(19-16(12)20)21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyKNXWBWVEOBYEQH-UHFFFAOYSA-N
MW300.43 g/mol
LogP3.70
Rot. Bonds4

About 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one

4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402795) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135402795
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SC2CCCC2)[nH]c1=O
InChIInChI=1S/C17H20N2OS/c1-12-15(11-13-7-3-2-4-8-13)18-17(19-16(12)20)21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20)
InChIKeyKNXWBWVEOBYEQH-UHFFFAOYSA-N
XLogP3.70
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 53.70
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
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
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135402795) is 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2)nc(SC2CCCC2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is KNXWBWVEOBYEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-12-15(11-13-7-3-2-4-8-13)18-17(19-16(12)20)21-14-9-5-6-10-14/h2-4,7-8,14H,5-6,9-11H2,1H3,(H,18,19,20).
What are the key properties of 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one?
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 300.43 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).