[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C17H17N5O4 — CID 2472199

IUPAC[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H17N5O4/c1-3-25-13-7-5-4-6-12(13)19-14(23)10-26-16(24)15-20-17-18-9-8-11(2)22(17)21-15/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeySHMBHZIRYKZRGZ-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.63
Rot. Bonds6

About [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2472199) has the molecular formula C17H17N5O4 and a molecular weight of 355.35 g/mol. Its IUPAC name is [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2472199
Molecular FormulaC17H17N5O4
Molecular Weight355.35 g/mol
Exact Mass355.13
IUPAC Name[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOc1ccccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1
InChIInChI=1S/C17H17N5O4/c1-3-25-13-7-5-4-6-12(13)19-14(23)10-26-16(24)15-20-17-18-9-8-11(2)22(17)21-15/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKeySHMBHZIRYKZRGZ-UHFFFAOYSA-N
XLogP1.63
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2472199) is [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCOc1ccccc1NC(=O)COC(=O)c1nc2nccc(C)n2n1.
What is the InChIKey of [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is SHMBHZIRYKZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5O4/c1-3-25-13-7-5-4-6-12(13)19-14(23)10-26-16(24)15-20-17-18-9-8-11(2)22(17)21-15/h4-9H,3,10H2,1-2H3,(H,19,23).
What are the key properties of [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 355.35 g/mol, XLogP of 1.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-ethoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2472199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).