ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate

C17H22N4O5 — CID 134832737

IUPACethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1c(C(=O)CC#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H22N4O5/c1-4-26-16(24)11-7-5-6-10-21(11)14-13(12(22)8-9-18)15(23)20(3)17(25)19(14)2/h11H,4-8,10H2,1-3H3
InChIKeyRHRWNXOUHQAIFR-UHFFFAOYSA-N
MW362.39 g/mol
LogP0.10
Rot. Bonds5

About ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate

ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate (PubChem CID 134832737) has the molecular formula C17H22N4O5 and a molecular weight of 362.39 g/mol. Its IUPAC name is ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate
PubChem CID134832737
Molecular FormulaC17H22N4O5
Molecular Weight362.39 g/mol
Exact Mass362.16
IUPAC Nameethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate
SMILESCCOC(=O)C1CCCCN1c1c(C(=O)CC#N)c(=O)n(C)c(=O)n1C
InChIInChI=1S/C17H22N4O5/c1-4-26-16(24)11-7-5-6-10-21(11)14-13(12(22)8-9-18)15(23)20(3)17(25)19(14)2/h11H,4-8,10H2,1-3H3
InChIKeyRHRWNXOUHQAIFR-UHFFFAOYSA-N
XLogP0.10
TPSA114.40 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 50.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate with MolForge

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Related Compounds

3-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-3-oxopropanenitrile
CID 2363689
ethyl 1-(4-carbamothioylphenyl)piperidine-2-carboxylate
CID 43648340
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-2-carboxylate
CID 63093053
ethyl 1-(4-aminophenyl)piperidine-2-carboxylate
CID 21070762
ethyl 1-(4-cyano-6-methyl-2-pyridinyl)piperidine-2-carboxylate
CID 114765903
ethyl (2R)-1-chloropiperidine-2-carboxylate
CID 124514605
4-[2-(2-hydroxyethyl)piperidin-1-yl]-1,3-dimethyl-2,6-dioxopyrimidine-5-carbonitrile
CID 78835644
ethyl 1-(3-cyano-2,6-dimethyl-4-pyridinyl)pyrrolidine-2-carboxylate
CID 81060455
ethyl 1-(3-oxo-4-propan-2-ylpyrazin-2-yl)piperidine-2-carboxylate
CID 115539399
CID 59417753
CID 59417753
ethyl 1-(3-propyl-1,2,4-thiadiazol-5-yl)piperidine-2-carboxylate
CID 113331456
ethyl (2S)-1-(2-ethoxycarbonylcyclopenten-1-yl)pyrrolidine-2-carboxylate
CID 11673573

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate?
The IUPAC name of ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate (CID 134832737) is ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate?
The canonical SMILES for ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate is CCOC(=O)C1CCCCN1c1c(C(=O)CC#N)c(=O)n(C)c(=O)n1C.
What is the InChIKey of ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate?
The InChIKey is RHRWNXOUHQAIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O5/c1-4-26-16(24)11-7-5-6-10-21(11)14-13(12(22)8-9-18)15(23)20(3)17(25)19(14)2/h11H,4-8,10H2,1-3H3.
What are the key properties of ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate?
ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate has a molecular weight of 362.39 g/mol, XLogP of 0.10, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[5-(2-cyanoacetyl)-1,3-dimethyl-2,6-dioxopyrimidin-4-yl]piperidine-2-carboxylate is sourced from PubChem (CID 134832737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).