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

C16H23N3O4S — CID 42739330

IUPACethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(=O)n2C)C1
InChIInChI=1S/C16H23N3O4S/c1-4-23-15(22)12-6-5-7-19(9-12)14(21)10-24-16-17-11(2)8-13(20)18(16)3/h8,12H,4-7,9-10H2,1-3H3
InChIKeyICCZWLUJISXTSS-UHFFFAOYSA-N
MW353.44 g/mol
LogP0.98
Rot. Bonds5

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

ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (PubChem CID 42739330) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
PubChem CID42739330
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC Nameethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(=O)n2C)C1
InChIInChI=1S/C16H23N3O4S/c1-4-23-15(22)12-6-5-7-19(9-12)14(21)10-24-16-17-11(2)8-13(20)18(16)3/h8,12H,4-7,9-10H2,1-3H3
InChIKeyICCZWLUJISXTSS-UHFFFAOYSA-N
XLogP0.98
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 50.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-1-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 2359345
ethyl 1-[2-(3-aminophenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 18894936
ethyl 1-[2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 60542658
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperidine-4-carboxylate
CID 42739465
ethyl 1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-3-carboxylate
CID 78785099
ethyl (3R)-1-[2-[[2-(furan-2-yl)-7-oxo-6H-pyrazolo[1,5-a][1,3,5]triazin-4-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 92724243
ethyl (3S)-1-[2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate
CID 33328960
ethyl 1-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-3-carboxylate
CID 42730612
ethyl 1-[2-[4-oxo-3-(3-propan-2-yloxypropyl)quinazolin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 55309223
ethyl 1-[2-[4-chloro-6-(4-ethylpiperazin-1-yl)pyrimidin-2-yl]sulfanylacetyl]piperidine-3-carboxylate
CID 3674153
ethyl 1-[2-[[5-(3-methylphenyl)-[1,2,4]triazolo[4,3-c]quinazolin-3-yl]sulfanyl]acetyl]piperidine-3-carboxylate
CID 50814896
ethyl 4-[4-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylbutanoyl]piperazine-1-carboxylate
CID 42739384

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate (CID 42739330) is ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)CSc2nc(C)cc(=O)n2C)C1.
What is the InChIKey of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
The InChIKey is ICCZWLUJISXTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-4-23-15(22)12-6-5-7-19(9-12)14(21)10-24-16-17-11(2)8-13(20)18(16)3/h8,12H,4-7,9-10H2,1-3H3.
What are the key properties of ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate?
ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate has a molecular weight of 353.44 g/mol, XLogP of 0.98, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(1,4-dimethyl-6-oxopyrimidin-2-yl)sulfanylacetyl]piperidine-3-carboxylate is sourced from PubChem (CID 42739330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).