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

C18H22N2OS — CID 135402818

IUPAC4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyDTCKCBGDRHXTII-UHFFFAOYSA-N
MW314.45 g/mol
LogP4.09
Rot. Bonds4

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

4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one (PubChem CID 135402818) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one
PubChem CID135402818
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SC2CCCCC2)[nH]c1=O
InChIInChI=1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21)
InChIKeyDTCKCBGDRHXTII-UHFFFAOYSA-N
XLogP4.09
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 54.09
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 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one (CID 135402818) is 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2)nc(SC2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one?
The InChIKey is DTCKCBGDRHXTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-13-16(12-14-8-4-2-5-9-14)19-18(20-17(13)21)22-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H,19,20,21).
What are the key properties of 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one?
4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one has a molecular weight of 314.45 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-cyclohexylsulfanyl-5-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135402818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).