ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate

C16H23N3O3S — CID 3480031

IUPACethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1
InChIInChI=1S/C16H23N3O3S/c1-4-22-15(21)13-6-5-7-19(9-13)14(20)10-23-16-17-11(2)8-12(3)18-16/h8,13H,4-7,9-10H2,1-3H3
InChIKeyXDXGGVYFSNVINB-UHFFFAOYSA-N
MW337.45 g/mol
LogP1.99
Rot. Bonds5

About ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate

ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 3480031) has the molecular formula C16H23N3O3S and a molecular weight of 337.45 g/mol. Its IUPAC name is ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID3480031
Molecular FormulaC16H23N3O3S
Molecular Weight337.45 g/mol
Exact Mass337.15
IUPAC Nameethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1
InChIInChI=1S/C16H23N3O3S/c1-4-22-15(21)13-6-5-7-19(9-13)14(20)10-23-16-17-11(2)8-12(3)18-16/h8,13H,4-7,9-10H2,1-3H3
InChIKeyXDXGGVYFSNVINB-UHFFFAOYSA-N
XLogP1.99
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.45
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 5071484
3-(4,6-Dimethylpyrimidin-2-yl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 975615
ethyl (3S)-1-[2-[(4,6-dimethylpyrimidin-2-yl)-methylamino]acetyl]piperidine-3-carboxylate
CID 125129794
Ethyl 1-(4-methyl-6-(trifluoromethyl)pyrimidin-2-yl)piperidine-3-carboxylate
CID 19616665
ethyl (3R)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 42575118
ethyl (3S)-1-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]piperidine-3-carboxylate
CID 42575120
Ethyl (5AS,8AR)-1-{2-[(4,6-dimethylpyrimidin-2-YL)sulfanyl]propanoyl}-2H,5H,6H,7H,8H,8AH-cyclopenta[B]azepine-5A-carboxylate
CID 110217422
1-[(2-Hexylsulfanyl-6-methylpyrimidin-4-yl)methyl]piperidine-3-carboxylic acid
CID 142757632
ethyl (3S)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 2341001
ethyl (3R)-1-[2-[(5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidin-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 2341002
ethyl (3S)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2361117
ethyl (3R)-1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2361118

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (CID 3480031) is ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(C)n2)C1.
What is the InChIKey of ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is XDXGGVYFSNVINB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O3S/c1-4-22-15(21)13-6-5-7-19(9-13)14(20)10-23-16-17-11(2)8-12(3)18-16/h8,13H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 337.45 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 3480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).