4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one

C15H16N2OS — CID 135924221

IUPAC4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C15H16N2OS/c1-3-9-19-15-16-13(11(2)14(18)17-15)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3,(H,16,17,18)
InChIKeyPKURHNBZLVAUAV-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.95
Rot. Bonds5

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

4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (PubChem CID 135924221) has the molecular formula C15H16N2OS and a molecular weight of 272.37 g/mol. Its IUPAC name is 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
PubChem CID135924221
Molecular FormulaC15H16N2OS
Molecular Weight272.37 g/mol
Exact Mass272.10
IUPAC Name4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one
SMILESC=CCSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1
InChIInChI=1S/C15H16N2OS/c1-3-9-19-15-16-13(11(2)14(18)17-15)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3,(H,16,17,18)
InChIKeyPKURHNBZLVAUAV-UHFFFAOYSA-N
XLogP2.95
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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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
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one (CID 135924221) is 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one is C=CCSc1nc(Cc2ccccc2)c(C)c(=O)[nH]1.
What is the InChIKey of 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
The InChIKey is PKURHNBZLVAUAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2OS/c1-3-9-19-15-16-13(11(2)14(18)17-15)10-12-7-5-4-6-8-12/h3-8H,1,9-10H2,2H3,(H,16,17,18).
What are the key properties of 4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one?
4-benzyl-5-methyl-2-prop-2-enylsulfanyl-1H-pyrimidin-6-one has a molecular weight of 272.37 g/mol, XLogP of 2.95, 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-prop-2-enylsulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135924221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).