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

C18H17N5O4 — CID 2491450

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H17N5O4/c1-10-8-11(2)23-18(19-10)21-16(22-23)17(26)27-9-15(25)13-4-6-14(7-5-13)20-12(3)24/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyWFUNPNZHZRDXJJ-UHFFFAOYSA-N
MW367.37 g/mol
LogP1.74
Rot. Bonds5

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

[2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2491450) has the molecular formula C18H17N5O4 and a molecular weight of 367.37 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2491450
Molecular FormulaC18H17N5O4
Molecular Weight367.37 g/mol
Exact Mass367.13
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H17N5O4/c1-10-8-11(2)23-18(19-10)21-16(22-23)17(26)27-9-15(25)13-4-6-14(7-5-13)20-12(3)24/h4-8H,9H2,1-3H3,(H,20,24)
InChIKeyWFUNPNZHZRDXJJ-UHFFFAOYSA-N
XLogP1.74
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.37
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2491450) is [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CC(=O)Nc1ccc(C(=O)COC(=O)c2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WFUNPNZHZRDXJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O4/c1-10-8-11(2)23-18(19-10)21-16(22-23)17(26)27-9-15(25)13-4-6-14(7-5-13)20-12(3)24/h4-8H,9H2,1-3H3,(H,20,24).
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 367.37 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2491450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).