4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

C13H19N3O2S — CID 135413970

IUPAC4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C13H19N3O2S/c1-9-4-3-5-16(7-9)12(18)8-19-13-14-10(2)6-11(17)15-13/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,17)
InChIKeyTZYTVSKETMVAQU-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.43
Rot. Bonds3

About 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one

4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135413970) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135413970
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCC(=O)N2CCCC(C)C2)n1
InChIInChI=1S/C13H19N3O2S/c1-9-4-3-5-16(7-9)12(18)8-19-13-14-10(2)6-11(17)15-13/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,17)
InChIKeyTZYTVSKETMVAQU-UHFFFAOYSA-N
XLogP1.43
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.43
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-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one (CID 135413970) is 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCC(=O)N2CCCC(C)C2)n1.
What is the InChIKey of 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is TZYTVSKETMVAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-9-4-3-5-16(7-9)12(18)8-19-13-14-10(2)6-11(17)15-13/h6,9H,3-5,7-8H2,1-2H3,(H,14,15,17).
What are the key properties of 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one?
4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 281.38 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135413970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).