4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C22H22N2O2S — CID 135869732

IUPAC4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H22N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,23,24,26)
InChIKeyZINFTRJVMLEPFN-UHFFFAOYSA-N
MW378.50 g/mol
LogP4.46
Rot. Bonds7

About 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135869732) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135869732
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccccc2)[nH]c1=O
InChIInChI=1S/C22H22N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,23,24,26)
InChIKeyZINFTRJVMLEPFN-UHFFFAOYSA-N
XLogP4.46
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-Benzyl-2-(benzylthio)-5-methylpyrimidin-4(3H)-one
CID 135924204
2-(Allylthio)-6-benzyl-5-methylpyrimidin-4(3H)-one
CID 135924221
6-Benzyl-5-methyl-2-(3-methylbenzylthio)pyrimidin-4(3H)-one
CID 135924223
6-Benzyl-5-methyl-2-(3-phenylpropylthio)pyrimidin-4(3H)-one
CID 135924224
4-(cyclohexylmethyl)-5-ethyl-2-phenacylsulfanyl-1H-pyrimidin-6-one
CID 135955978
6-Benzyl-5-methyl-2-(benzylthio)pyrimidin-4(3H)-one
CID 136086741
6-Benzyl-5-methyl-2-(2-methylbenzylthio)pyrimidin-4(3H)-one
CID 136086743
6-Benzyl-5-methyl-2-(4-tert-butylbenzylthio)pyrimidin-4(3H)-one
CID 136086746
6-Benzyl-5-methyl-2-(1-phenylethylthio)pyrimidin-4(3H)-one
CID 136086748
5-benzyl-6-hydroxy-2-[(2-oxo-2-phenylethyl)sulfanyl]pyrimidin-4(3H)-one
CID 1911549
4-benzyl-2-cyclopentylsulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135402795
6-Benzyl-2-(cyclohexylsulfanyl)-5-methyl-3,4-dihydropyrimidin-4-one
CID 135402818

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135869732) is 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccccc2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is ZINFTRJVMLEPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-15(2)20-18(13-16-9-5-3-6-10-16)23-22(24-21(20)26)27-14-19(25)17-11-7-4-8-12-17/h3-12,15H,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 378.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-phenacylsulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135869732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).