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

C16H25N3O3S — CID 3508353

IUPAC4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O3S/c1-2-3-5-8-12-14(21)17-16(18-15(12)22)23-11-13(20)19-9-6-4-7-10-19/h2-11H2,1H3,(H2,17,18,21,22)
InChIKeyVZQGMAVSDAGFQU-UHFFFAOYSA-N
MW339.46 g/mol
LogP2.31
Rot. Bonds7

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

4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one (PubChem CID 3508353) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one
PubChem CID3508353
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Name4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one
SMILESCCCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O
InChIInChI=1S/C16H25N3O3S/c1-2-3-5-8-12-14(21)17-16(18-15(12)22)23-11-13(20)19-9-6-4-7-10-19/h2-11H2,1H3,(H2,17,18,21,22)
InChIKeyVZQGMAVSDAGFQU-UHFFFAOYSA-N
XLogP2.31
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one (CID 3508353) is 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one is CCCCCc1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one?
The InChIKey is VZQGMAVSDAGFQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-2-3-5-8-12-14(21)17-16(18-15(12)22)23-11-13(20)19-9-6-4-7-10-19/h2-11H2,1H3,(H2,17,18,21,22).
What are the key properties of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one?
4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one has a molecular weight of 339.46 g/mol, XLogP of 2.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-pentyl-1H-pyrimidin-6-one is sourced from PubChem (CID 3508353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).