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

C14H21N3O3S — CID 5058791

IUPAC4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O
InChIInChI=1S/C14H21N3O3S/c1-9(2)11-12(19)15-14(16-13(11)20)21-8-10(18)17-6-4-3-5-7-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20)
InChIKeyWAEIIHPBTQFZCB-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.70
Rot. Bonds4

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

4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 5058791) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
PubChem CID5058791
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O
InChIInChI=1S/C14H21N3O3S/c1-9(2)11-12(19)15-14(16-13(11)20)21-8-10(18)17-6-4-3-5-7-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20)
InChIKeyWAEIIHPBTQFZCB-UHFFFAOYSA-N
XLogP1.70
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one (CID 5058791) is 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1c(O)nc(SCC(=O)N2CCCCC2)[nH]c1=O.
What is the InChIKey of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is WAEIIHPBTQFZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-9(2)11-12(19)15-14(16-13(11)20)21-8-10(18)17-6-4-3-5-7-17/h9H,3-8H2,1-2H3,(H2,15,16,19,20).
What are the key properties of 4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one?
4-hydroxy-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-5-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 311.41 g/mol, XLogP of 1.70, 4 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-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 5058791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).