3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one

C17H27N3O2S — CID 42739361

IUPAC3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one
SMILESCc1cc(=O)n(C)c(SCCCCC(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C17H27N3O2S/c1-13-7-9-20(10-8-13)15(21)6-4-5-11-23-17-18-14(2)12-16(22)19(17)3/h12-13H,4-11H2,1-3H3
InChIKeyODQHINQSLXLMMO-UHFFFAOYSA-N
MW337.49 g/mol
LogP2.61
Rot. Bonds6

About 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one

3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one (PubChem CID 42739361) has the molecular formula C17H27N3O2S and a molecular weight of 337.49 g/mol. Its IUPAC name is 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one.

Molecular Properties

Compound Name3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one
PubChem CID42739361
Molecular FormulaC17H27N3O2S
Molecular Weight337.49 g/mol
Exact Mass337.18
IUPAC Name3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one
SMILESCc1cc(=O)n(C)c(SCCCCC(=O)N2CCC(C)CC2)n1
InChIInChI=1S/C17H27N3O2S/c1-13-7-9-20(10-8-13)15(21)6-4-5-11-23-17-18-14(2)12-16(22)19(17)3/h12-13H,4-11H2,1-3H3
InChIKeyODQHINQSLXLMMO-UHFFFAOYSA-N
XLogP2.61
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.49
LogP ≤ 52.61
H-Bond Donors ≤ 50
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 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one?
The IUPAC name of 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one (CID 42739361) is 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one.
What is the SMILES notation for 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one?
The canonical SMILES for 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one is Cc1cc(=O)n(C)c(SCCCCC(=O)N2CCC(C)CC2)n1.
What is the InChIKey of 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one?
The InChIKey is ODQHINQSLXLMMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2S/c1-13-7-9-20(10-8-13)15(21)6-4-5-11-23-17-18-14(2)12-16(22)19(17)3/h12-13H,4-11H2,1-3H3.
What are the key properties of 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one?
3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one has a molecular weight of 337.49 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-2-[5-(4-methylpiperidin-1-yl)-5-oxopentyl]sulfanylpyrimidin-4-one is sourced from PubChem (CID 42739361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).