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

C16H25N3O2S — CID 135460585

IUPAC2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)[nH]c1=O
InChIInChI=1S/C16H25N3O2S/c1-5-13-12(4)17-16(18-15(13)21)22-9-14(20)19-10(2)7-6-8-11(19)3/h10-11H,5-9H2,1-4H3,(H,17,18,21)
InChIKeyAHTZKKXJJJAIHW-UHFFFAOYSA-N
MW323.46 g/mol
LogP2.52
Rot. Bonds4

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

2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (PubChem CID 135460585) has the molecular formula C16H25N3O2S and a molecular weight of 323.46 g/mol. Its IUPAC name is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
PubChem CID135460585
Molecular FormulaC16H25N3O2S
Molecular Weight323.46 g/mol
Exact Mass323.17
IUPAC Name2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one
SMILESCCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)[nH]c1=O
InChIInChI=1S/C16H25N3O2S/c1-5-13-12(4)17-16(18-15(13)21)22-9-14(20)19-10(2)7-6-8-11(19)3/h10-11H,5-9H2,1-4H3,(H,17,18,21)
InChIKeyAHTZKKXJJJAIHW-UHFFFAOYSA-N
XLogP2.52
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
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 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one (CID 135460585) is 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is CCc1c(C)nc(SCC(=O)N2C(C)CCCC2C)[nH]c1=O.
What is the InChIKey of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
The InChIKey is AHTZKKXJJJAIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2S/c1-5-13-12(4)17-16(18-15(13)21)22-9-14(20)19-10(2)7-6-8-11(19)3/h10-11H,5-9H2,1-4H3,(H,17,18,21).
What are the key properties of 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one has a molecular weight of 323.46 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanyl-5-ethyl-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135460585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).