4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

C16H20N2OS — CID 135402817

IUPAC4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C16H20N2OS/c1-11(2)10-20-16-17-14(12(3)15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyLXPNELHUSXNUPL-UHFFFAOYSA-N
MW288.42 g/mol
LogP3.42
Rot. Bonds5

About 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one

4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (PubChem CID 135402817) has the molecular formula C16H20N2OS and a molecular weight of 288.42 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
PubChem CID135402817
Molecular FormulaC16H20N2OS
Molecular Weight288.42 g/mol
Exact Mass288.13
IUPAC Name4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one
SMILESCc1c(Cc2ccccc2)nc(SCC(C)C)[nH]c1=O
InChIInChI=1S/C16H20N2OS/c1-11(2)10-20-16-17-14(12(3)15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19)
InChIKeyLXPNELHUSXNUPL-UHFFFAOYSA-N
XLogP3.42
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.42
LogP ≤ 53.42
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-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one (CID 135402817) is 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is Cc1c(Cc2ccccc2)nc(SCC(C)C)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
The InChIKey is LXPNELHUSXNUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2OS/c1-11(2)10-20-16-17-14(12(3)15(19)18-16)9-13-7-5-4-6-8-13/h4-8,11H,9-10H2,1-3H3,(H,17,18,19).
What are the key properties of 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one?
4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one has a molecular weight of 288.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-methyl-2-(2-methylpropylsulfanyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 135402817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).