[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C16H15N5O4 — CID 2479652

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1
InChIInChI=1S/C16H15N5O4/c1-10-6-7-17-16-19-14(20-21(10)16)15(23)25-9-13(22)18-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyDVQCECWAXMVAEC-UHFFFAOYSA-N
MW341.33 g/mol
LogP1.24
Rot. Bonds5

About [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2479652) has the molecular formula C16H15N5O4 and a molecular weight of 341.33 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2479652
Molecular FormulaC16H15N5O4
Molecular Weight341.33 g/mol
Exact Mass341.11
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1
InChIInChI=1S/C16H15N5O4/c1-10-6-7-17-16-19-14(20-21(10)16)15(23)25-9-13(22)18-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H,18,22)
InChIKeyDVQCECWAXMVAEC-UHFFFAOYSA-N
XLogP1.24
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.33
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2479652) is [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COc1cccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is DVQCECWAXMVAEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O4/c1-10-6-7-17-16-19-14(20-21(10)16)15(23)25-9-13(22)18-11-4-3-5-12(8-11)24-2/h3-8H,9H2,1-2H3,(H,18,22).
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 341.33 g/mol, XLogP of 1.24, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2479652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).