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

C25H27N3O3S — CID 135443865

IUPAC5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H27N3O3S/c1-18-10-12-20(13-11-18)28-24(31)21(16-19-8-4-2-5-9-19)23(30)26-25(28)32-17-22(29)27-14-6-3-7-15-27/h2,4-5,8-13,30H,3,6-7,14-17H2,1H3
InChIKeyDAVNJQNRECXWKP-UHFFFAOYSA-N
MW449.58 g/mol
LogP3.94
Rot. Bonds6

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

5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (PubChem CID 135443865) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
PubChem CID135443865
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one
SMILESCc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1
InChIInChI=1S/C25H27N3O3S/c1-18-10-12-20(13-11-18)28-24(31)21(16-19-8-4-2-5-9-19)23(30)26-25(28)32-17-22(29)27-14-6-3-7-15-27/h2,4-5,8-13,30H,3,6-7,14-17H2,1H3
InChIKeyDAVNJQNRECXWKP-UHFFFAOYSA-N
XLogP3.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one (CID 135443865) is 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is Cc1ccc(-n2c(SCC(=O)N3CCCCC3)nc(O)c(Cc3ccccc3)c2=O)cc1.
What is the InChIKey of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
The InChIKey is DAVNJQNRECXWKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-18-10-12-20(13-11-18)28-24(31)21(16-19-8-4-2-5-9-19)23(30)26-25(28)32-17-22(29)27-14-6-3-7-15-27/h2,4-5,8-13,30H,3,6-7,14-17H2,1H3.
What are the key properties of 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one?
5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one has a molecular weight of 449.58 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidin-4-one is sourced from PubChem (CID 135443865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).