[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H16BrN5O3 — CID 46403567

IUPAC[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cnc2ncnn12
InChIInChI=1S/C17H16BrN5O3/c1-3-14-11(7-19-17-20-9-21-23(14)17)16(25)26-8-15(24)22-13-5-4-10(2)6-12(13)18/h4-7,9H,3,8H2,1-2H3,(H,22,24)
InChIKeyZVWNNERAULZVFC-UHFFFAOYSA-N
MW418.25 g/mol
LogP2.55
Rot. Bonds5

About [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 46403567) has the molecular formula C17H16BrN5O3 and a molecular weight of 418.25 g/mol. Its IUPAC name is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID46403567
Molecular FormulaC17H16BrN5O3
Molecular Weight418.25 g/mol
Exact Mass417.04
IUPAC Name[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCCc1c(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cnc2ncnn12
InChIInChI=1S/C17H16BrN5O3/c1-3-14-11(7-19-17-20-9-21-23(14)17)16(25)26-8-15(24)22-13-5-4-10(2)6-12(13)18/h4-7,9H,3,8H2,1-2H3,(H,22,24)
InChIKeyZVWNNERAULZVFC-UHFFFAOYSA-N
XLogP2.55
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.25
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate with MolForge

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Related Compounds

[2-(4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 43065193
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55995992
[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737608
4-O-[2-(2-bromo-4-methylanilino)-2-oxoethyl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239682
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737577
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988295
(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55704871
ethyl 4-[2-(2-bromo-4-methylanilino)-2-oxoethoxy]benzoate
CID 34569554
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-cyanobenzoate
CID 2350848
naphthalen-1-ylmethyl 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403707
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(tetrazol-1-yl)benzoate
CID 2535996
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 4-(methylsulfamoyl)benzoate
CID 46609022

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 46403567) is [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CCc1c(C(=O)OCC(=O)Nc2ccc(C)cc2Br)cnc2ncnn12.
What is the InChIKey of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is ZVWNNERAULZVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN5O3/c1-3-14-11(7-19-17-20-9-21-23(14)17)16(25)26-8-15(24)22-13-5-4-10(2)6-12(13)18/h4-7,9H,3,8H2,1-2H3,(H,22,24).
What are the key properties of [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 418.25 g/mol, XLogP of 2.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 46403567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).