ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate

C18H25N5O4 — CID 46094512

IUPACethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H25N5O4/c1-4-26-15(24)10-14-12(3)21-18-19-11-20-23(18)16(14)22-8-6-13(7-9-22)17(25)27-5-2/h11,13H,4-10H2,1-3H3
InChIKeyGDVLLJGVSDASAV-UHFFFAOYSA-N
MW375.43 g/mol
LogP1.32
Rot. Bonds6

About ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate

ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate (PubChem CID 46094512) has the molecular formula C18H25N5O4 and a molecular weight of 375.43 g/mol. Its IUPAC name is ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
PubChem CID46094512
Molecular FormulaC18H25N5O4
Molecular Weight375.43 g/mol
Exact Mass375.19
IUPAC Nameethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate
SMILESCCOC(=O)Cc1c(C)nc2ncnn2c1N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C18H25N5O4/c1-4-26-15(24)10-14-12(3)21-18-19-11-20-23(18)16(14)22-8-6-13(7-9-22)17(25)27-5-2/h11,13H,4-10H2,1-3H3
InChIKeyGDVLLJGVSDASAV-UHFFFAOYSA-N
XLogP1.32
TPSA98.92 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate (CID 46094512) is ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate is CCOC(=O)Cc1c(C)nc2ncnn2c1N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
The InChIKey is GDVLLJGVSDASAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O4/c1-4-26-15(24)10-14-12(3)21-18-19-11-20-23(18)16(14)22-8-6-13(7-9-22)17(25)27-5-2/h11,13H,4-10H2,1-3H3.
What are the key properties of ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate?
ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate has a molecular weight of 375.43 g/mol, XLogP of 1.32, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(2-ethoxy-2-oxoethyl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidine-4-carboxylate is sourced from PubChem (CID 46094512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).