[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

C19H21N5O4 — CID 8818232

IUPAC[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C19H21N5O4/c1-4-27-15-7-5-14(6-8-15)23-17(25)10-28-18(26)9-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,23,25)
InChIKeyJILPSNJLMALGOH-UHFFFAOYSA-N
MW383.41 g/mol
LogP1.86
Rot. Bonds7

About [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate

[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (PubChem CID 8818232) has the molecular formula C19H21N5O4 and a molecular weight of 383.41 g/mol. Its IUPAC name is [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.

Molecular Properties

Compound Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
PubChem CID8818232
Molecular FormulaC19H21N5O4
Molecular Weight383.41 g/mol
Exact Mass383.16
IUPAC Name[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
SMILESCCOc1ccc(NC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1
InChIInChI=1S/C19H21N5O4/c1-4-27-15-7-5-14(6-8-15)23-17(25)10-28-18(26)9-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,23,25)
InChIKeyJILPSNJLMALGOH-UHFFFAOYSA-N
XLogP1.86
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818151
[(2S)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 9307747
[2-(2,6-difluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818066
[2-(2-fluoroanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818241
[2-oxo-2-(2-phenoxyethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819897
2-(4-methoxyphenoxy)ethyl 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819285
methyl 2-[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]benzoate
CID 8818219
[2-oxo-2-(2-phenylethylamino)ethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8818191
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 55367186
[2-[methyl-[2-oxo-2-(propylamino)ethyl]amino]-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8820097
methyl 4-[[[2-[2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetyl]oxyacetyl]amino]methyl]benzoate
CID 8818137
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate
CID 8819437

Frequently Asked Questions

What is the IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The IUPAC name of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate (CID 8818232) is [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate.
What is the SMILES notation for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The canonical SMILES for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is CCOc1ccc(NC(=O)COC(=O)Cc2c(C)nc3ncnn3c2C)cc1.
What is the InChIKey of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
The InChIKey is JILPSNJLMALGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O4/c1-4-27-15-7-5-14(6-8-15)23-17(25)10-28-18(26)9-16-12(2)22-19-20-11-21-24(19)13(16)3/h5-8,11H,4,9-10H2,1-3H3,(H,23,25).
What are the key properties of [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate?
[2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate has a molecular weight of 383.41 g/mol, XLogP of 1.86, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-ethoxyanilino)-2-oxoethyl] 2-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetate is sourced from PubChem (CID 8818232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).