4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one

C12H19N3O2S — CID 4516449

IUPAC4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1CC(=O)NC(SCC(=O)N2CCCCC2)=N1
InChIInChI=1S/C12H19N3O2S/c1-9-7-10(16)14-12(13-9)18-8-11(17)15-5-3-2-4-6-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyORAFRJQYLYIANC-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.00
Rot. Bonds2

About 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one

4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one (PubChem CID 4516449) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
PubChem CID4516449
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Name4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one
SMILESCC1CC(=O)NC(SCC(=O)N2CCCCC2)=N1
InChIInChI=1S/C12H19N3O2S/c1-9-7-10(16)14-12(13-9)18-8-11(17)15-5-3-2-4-6-15/h9H,2-8H2,1H3,(H,13,14,16)
InChIKeyORAFRJQYLYIANC-UHFFFAOYSA-N
XLogP1.00
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one (CID 4516449) is 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one is CC1CC(=O)NC(SCC(=O)N2CCCCC2)=N1.
What is the InChIKey of 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
The InChIKey is ORAFRJQYLYIANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-9-7-10(16)14-12(13-9)18-8-11(17)15-5-3-2-4-6-15/h9H,2-8H2,1H3,(H,13,14,16).
What are the key properties of 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one?
4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one has a molecular weight of 269.37 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanyl-4,5-dihydro-1H-pyrimidin-6-one is sourced from PubChem (CID 4516449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).