[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C18H23N5O5 — CID 9408057

IUPAC[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C18H23N5O5/c1-4-27-16(25)13-5-7-22(8-6-13)14(24)10-28-17(26)15-20-18-19-11(2)9-12(3)23(18)21-15/h9,13H,4-8,10H2,1-3H3
InChIKeyPUBBSEHEHXGGSF-UHFFFAOYSA-N
MW389.41 g/mol
LogP0.70
Rot. Bonds5

About [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 9408057) has the molecular formula C18H23N5O5 and a molecular weight of 389.41 g/mol. Its IUPAC name is [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID9408057
Molecular FormulaC18H23N5O5
Molecular Weight389.41 g/mol
Exact Mass389.17
IUPAC Name[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)CC1
InChIInChI=1S/C18H23N5O5/c1-4-27-16(25)13-5-7-22(8-6-13)14(24)10-28-17(26)15-20-18-19-11(2)9-12(3)23(18)21-15/h9,13H,4-8,10H2,1-3H3
InChIKeyPUBBSEHEHXGGSF-UHFFFAOYSA-N
XLogP0.70
TPSA115.99 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.41
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 9408057) is [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)C1CCN(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)CC1.
What is the InChIKey of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is PUBBSEHEHXGGSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O5/c1-4-27-16(25)13-5-7-22(8-6-13)14(24)10-28-17(26)15-20-18-19-11(2)9-12(3)23(18)21-15/h9,13H,4-8,10H2,1-3H3.
What are the key properties of [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 389.41 g/mol, XLogP of 0.70, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 9408057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).