5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

C18H21N3O3S — CID 1073969

IUPAC5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H21N3O3S/c22-15(21-9-5-2-6-10-21)12-25-18-19-16(23)14(17(24)20-18)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,19,20,23,24)
InChIKeySWUPOTIUECMCSF-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.17
Rot. Bonds5

About 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one

5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (PubChem CID 1073969) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
PubChem CID1073969
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one
SMILESO=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1CCCCC1
InChIInChI=1S/C18H21N3O3S/c22-15(21-9-5-2-6-10-21)12-25-18-19-16(23)14(17(24)20-18)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,19,20,23,24)
InChIKeySWUPOTIUECMCSF-UHFFFAOYSA-N
XLogP2.17
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one (CID 1073969) is 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is O=C(CSc1nc(O)c(Cc2ccccc2)c(=O)[nH]1)N1CCCCC1.
What is the InChIKey of 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
The InChIKey is SWUPOTIUECMCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-15(21-9-5-2-6-10-21)12-25-18-19-16(23)14(17(24)20-18)11-13-7-3-1-4-8-13/h1,3-4,7-8H,2,5-6,9-12H2,(H2,19,20,23,24).
What are the key properties of 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one?
5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one has a molecular weight of 359.45 g/mol, XLogP of 2.17, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 1073969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).