[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

C17H15BrN6O5 — CID 55995992

IUPAC[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cnc2ncnn12
InChIInChI=1S/C17H15BrN6O5/c1-9(2)15-11(6-19-17-20-8-21-23(15)17)16(26)29-7-14(25)22-13-4-3-10(24(27)28)5-12(13)18/h3-6,8-9H,7H2,1-2H3,(H,22,25)
InChIKeyVGKMMYJKBDBFBE-UHFFFAOYSA-N
MW463.25 g/mol
LogP2.71
Rot. Bonds6

About [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate

[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (PubChem CID 55995992) has the molecular formula C17H15BrN6O5 and a molecular weight of 463.25 g/mol. Its IUPAC name is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
PubChem CID55995992
Molecular FormulaC17H15BrN6O5
Molecular Weight463.25 g/mol
Exact Mass462.03
IUPAC Name[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
SMILESCC(C)c1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cnc2ncnn12
InChIInChI=1S/C17H15BrN6O5/c1-9(2)15-11(6-19-17-20-8-21-23(15)17)16(26)29-7-14(25)22-13-4-3-10(24(27)28)5-12(13)18/h3-6,8-9H,7H2,1-2H3,(H,22,25)
InChIKeyVGKMMYJKBDBFBE-UHFFFAOYSA-N
XLogP2.71
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.25
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737577
[2-(3,5-dimethylanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737608
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 7-ethyl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 46403567
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-5-nitrobenzoate
CID 4023864
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 2-(2-cyanophenyl)benzoate
CID 27704595
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
(2-oxo-2-piperidin-1-ylethyl) 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 55737699
N-(2-bromo-4-nitrophenyl)-2-(3,5-dimethylphenoxy)acetamide
CID 19173082
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 1H-indazole-3-carboxylate
CID 35974949
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 3-benzamidobutanoate
CID 46819835
N-(2-bromo-4-nitrophenyl)-2-(2,3,6-trimethylphenoxy)acetamide
CID 2791139

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The IUPAC name of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate (CID 55995992) is [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate.
What is the SMILES notation for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The canonical SMILES for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is CC(C)c1c(C(=O)OCC(=O)Nc2ccc([N+](=O)[O-])cc2Br)cnc2ncnn12.
What is the InChIKey of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
The InChIKey is VGKMMYJKBDBFBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN6O5/c1-9(2)15-11(6-19-17-20-8-21-23(15)17)16(26)29-7-14(25)22-13-4-3-10(24(27)28)5-12(13)18/h3-6,8-9H,7H2,1-2H3,(H,22,25).
What are the key properties of [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate?
[2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate has a molecular weight of 463.25 g/mol, XLogP of 2.71, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4-nitroanilino)-2-oxoethyl] 7-propan-2-yl-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate is sourced from PubChem (CID 55995992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).