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

C17H15N5O5 — CID 2547990

IUPAC[2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C17H15N5O5/c1-10-7-8-18-17-20-14(21-22(10)17)16(25)27-9-13(23)19-12-5-3-11(4-6-12)15(24)26-2/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyMOIITCDIHOTVDA-UHFFFAOYSA-N
MW369.34 g/mol
LogP1.01
Rot. Bonds5

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

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2547990) has the molecular formula C17H15N5O5 and a molecular weight of 369.34 g/mol. Its IUPAC name is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2547990
Molecular FormulaC17H15N5O5
Molecular Weight369.34 g/mol
Exact Mass369.11
IUPAC Name[2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1
InChIInChI=1S/C17H15N5O5/c1-10-7-8-18-17-20-14(21-22(10)17)16(25)27-9-13(23)19-12-5-3-11(4-6-12)15(24)26-2/h3-8H,9H2,1-2H3,(H,19,23)
InChIKeyMOIITCDIHOTVDA-UHFFFAOYSA-N
XLogP1.01
TPSA124.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.34
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2547990) is [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is COC(=O)c1ccc(NC(=O)COC(=O)c2nc3nccc(C)n3n2)cc1.
What is the InChIKey of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is MOIITCDIHOTVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N5O5/c1-10-7-8-18-17-20-14(21-22(10)17)16(25)27-9-13(23)19-12-5-3-11(4-6-12)15(24)26-2/h3-8H,9H2,1-2H3,(H,19,23).
What are the key properties of [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 369.34 g/mol, XLogP of 1.01, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxycarbonylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2547990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).