5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one

C25H27N3O4S — CID 135460915

IUPAC5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C25H27N3O4S/c1-32-21-13-7-6-12-20(21)28-24(31)19(16-18-10-4-2-5-11-18)23(30)26-25(28)33-17-22(29)27-14-8-3-9-15-27/h2,4-7,10-13,30H,3,8-9,14-17H2,1H3
InChIKeyGBDWRRUEYUIOLZ-UHFFFAOYSA-N
MW465.58 g/mol
LogP3.64
Rot. Bonds7

About 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one

5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (PubChem CID 135460915) has the molecular formula C25H27N3O4S and a molecular weight of 465.58 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
PubChem CID135460915
Molecular FormulaC25H27N3O4S
Molecular Weight465.58 g/mol
Exact Mass465.17
IUPAC Name5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCOc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O
InChIInChI=1S/C25H27N3O4S/c1-32-21-13-7-6-12-20(21)28-24(31)19(16-18-10-4-2-5-11-18)23(30)26-25(28)33-17-22(29)27-14-8-3-9-15-27/h2,4-7,10-13,30H,3,8-9,14-17H2,1H3
InChIKeyGBDWRRUEYUIOLZ-UHFFFAOYSA-N
XLogP3.64
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (CID 135460915) is 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is COc1ccccc1-n1c(SCC(=O)N2CCCCC2)nc(O)c(Cc2ccccc2)c1=O.
What is the InChIKey of 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The InChIKey is GBDWRRUEYUIOLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O4S/c1-32-21-13-7-6-12-20(21)28-24(31)19(16-18-10-4-2-5-11-18)23(30)26-25(28)33-17-22(29)27-14-8-3-9-15-27/h2,4-7,10-13,30H,3,8-9,14-17H2,1H3.
What are the key properties of 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one has a molecular weight of 465.58 g/mol, XLogP of 3.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-3-(2-methoxyphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135460915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).