4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C22H22N2O3S — CID 135923999

IUPAC4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H22N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
InChIKeyHCVYANPJFKJLEK-UHFFFAOYSA-N
MW394.50 g/mol
LogP3.91
Rot. Bonds8

About 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135923999) has the molecular formula C22H22N2O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135923999
Molecular FormulaC22H22N2O3S
Molecular Weight394.50 g/mol
Exact Mass394.14
IUPAC Name4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccccc2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O
InChIInChI=1S/C22H22N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26)
InChIKeyHCVYANPJFKJLEK-UHFFFAOYSA-N
XLogP3.91
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135923999) is 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(Cc2ccccc2)nc(SCC(=O)c2ccc(OC)cc2)[nH]c1=O.
What is the InChIKey of 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is HCVYANPJFKJLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3S/c1-3-18-19(13-15-7-5-4-6-8-15)23-22(24-21(18)26)28-14-20(25)16-9-11-17(27-2)12-10-16/h4-12H,3,13-14H2,1-2H3,(H,23,24,26).
What are the key properties of 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 394.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-5-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135923999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).