5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

C16H25N3O2S — CID 135455108

IUPAC5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2CCCCC2CC)[nH]c1=O
InChIInChI=1S/C16H25N3O2S/c1-4-12-8-6-7-9-19(12)14(20)10-22-16-17-11(3)13(5-2)15(21)18-16/h12H,4-10H2,1-3H3,(H,17,18,21)
InChIKeyXNIRINYHGAJOBT-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.52
Rot. Bonds5

About 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one

5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135455108) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135455108
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2CCCCC2CC)[nH]c1=O
InChIInChI=1S/C16H25N3O2S/c1-4-12-8-6-7-9-19(12)14(20)10-22-16-17-11(3)13(5-2)15(21)18-16/h12H,4-10H2,1-3H3,(H,17,18,21)
InChIKeyXNIRINYHGAJOBT-UHFFFAOYSA-N
XLogP2.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one (CID 135455108) is 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)N2CCCCC2CC)[nH]c1=O.
What is the InChIKey of 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is XNIRINYHGAJOBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-4-12-8-6-7-9-19(12)14(20)10-22-16-17-11(3)13(5-2)15(21)18-16/h12H,4-10H2,1-3H3,(H,17,18,21).
What are the key properties of 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one?
5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 323.46 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-[2-(2-ethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135455108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).