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

C18H19N5O3 — CID 7459557

IUPAC[2-(4-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=NN3C(=CC(=NC3=N2)C)C
InChIInChI=1S/C18H19N5O3/c1-4-13-5-7-14(8-6-13)20-15(24)10-26-17(25)16-21-18-19-11(2)9-12(3)23(18)22-16/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyQTHPUEDVDFEJMB-UHFFFAOYSA-N
MW353.40 g/mol
LogP2.80
Rot. Bonds6

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

[2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 7459557) has the molecular formula C18H19N5O3 and a molecular weight of 353.40 g/mol. Its IUPAC name is [2-(4-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID7459557
Molecular FormulaC18H19N5O3
Molecular Weight353.40 g/mol
Exact Mass353.15
IUPAC Name[2-(4-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCC1=CC=C(C=C1)NC(=O)COC(=O)C2=NN3C(=CC(=NC3=N2)C)C
InChIInChI=1S/C18H19N5O3/c1-4-13-5-7-14(8-6-13)20-15(24)10-26-17(25)16-21-18-19-11(2)9-12(3)23(18)22-16/h5-9H,4,10H2,1-3H3,(H,20,24)
InChIKeyQTHPUEDVDFEJMB-UHFFFAOYSA-N
XLogP2.80
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity509

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[2-[Benzyl(tert-butyl)amino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2472388
N-(2,3-dihydro-1H-inden-5-yl)-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2570751
[2-(4-Methyl-3-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 4015390
N-(tert-butyl)-5-phenyl-7-(trifluoromethyl)[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 1207992
5,7-dimethyl-N-[2-(morpholin-4-yl)-5-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2489078
Ethyl 3-phenyl-2-(3-{2,5,7-trimethyl-[1,2,4]triazolo[1,5-A]pyrimidin-6-YL}propanamido)propanoate
CID 9550069
5,7-dimethyl-N-phenethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 2451992
2-((4-Chloro-2-methylphenyl)amino)-2-oxoethyl 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2480592
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 2482519
[2-[2-(4-Chlorophenyl)ethylamino]-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 3952630
[2-(4-Butan-2-ylanilino)-2-oxoethyl] 7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 5178033
[2-(2-Benzoylhydrazinyl)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 9407943

Frequently Asked Questions

What is the IUPAC name of [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 7459557) is [2-(4-ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCC1=CC=C(C=C1)NC(=O)COC(=O)C2=NN3C(=CC(=NC3=N2)C)C.
What is the InChIKey of [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is QTHPUEDVDFEJMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-13-5-7-14(8-6-13)20-15(24)10-26-17(25)16-21-18-19-11(2)9-12(3)23(18)22-16/h5-9H,4,10H2,1-3H3,(H,20,24).
What are the key properties of [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
[2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 353.40 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-Ethylanilino)-2-oxoethyl] 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 7459557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).