4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

C20H20N2O3S — CID 135923994

IUPAC4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccco2)[nH]c1=O
InChIInChI=1S/C20H20N2O3S/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyLOBSSLBFINNQCP-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.05
Rot. Bonds7

About 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one

4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 135923994) has the molecular formula C20H20N2O3S and a molecular weight of 368.46 g/mol. Its IUPAC name is 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID135923994
Molecular FormulaC20H20N2O3S
Molecular Weight368.46 g/mol
Exact Mass368.12
IUPAC Name4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccco2)[nH]c1=O
InChIInChI=1S/C20H20N2O3S/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24)
InChIKeyLOBSSLBFINNQCP-UHFFFAOYSA-N
XLogP4.05
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(cyclohexylmethyl)-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955871
4-(cyclohexylmethyl)-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135955977
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135923999
4-benzyl-5-isopropyl-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-1H-pyrimidin-6-one
CID 135924040
4-(cyclohexylmethyl)-2-[2-(4-methoxyphenyl)-2-oxo-ethyl]sulfanyl-5-methyl-1H-pyrimidin-6-one
CID 135955700
5-(furan-3-ylmethyl)-2-(8-phenyloctylsulfanyl)-1H-pyrimidin-6-one
CID 18470475
6-Benzyl-5-ethyl-2-[(furan-2-ylcarbonylmethyl)thio]pyrimidin-4(3H)-one
CID 135924001
2-[2-(1-benzofuran-2-yl)-2-oxoethyl]sulfanyl-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 135457068
2-[1-(4-ethoxyphenyl)-1-oxopropan-2-yl]sulfanyl-4-(furan-2-yl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135460670
N-(4-amino-2-((2-(4-methoxyphenyl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)furan-2-carboxamide
CID 135478625
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[(2R)-2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135949060
2-[(2,3-difluorophenyl)methylsulfanyl]-4-[2-(5-methylfuran-2-yl)propyl]-6-oxo-1H-pyrimidine-5-carbonitrile
CID 136341925

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 135923994) is 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(Cc2ccccc2)nc(SCC(=O)c2ccco2)[nH]c1=O.
What is the InChIKey of 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is LOBSSLBFINNQCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O3S/c1-13(2)18-15(11-14-7-4-3-5-8-14)21-20(22-19(18)24)26-12-16(23)17-9-6-10-25-17/h3-10,13H,11-12H2,1-2H3,(H,21,22,24).
What are the key properties of 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 368.46 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-2-[2-(furan-2-yl)-2-oxoethyl]sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 135923994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).