[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C13H9BrF2N4O3 — CID 41188027

IUPAC[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H9BrF2N4O3/c14-7-3-6(15)4-8(16)10(7)20-9(21)5-23-13(22)11-12(17)19-2-1-18-11/h1-4H,5H2,(H2,17,19)(H,20,21)
InChIKeyMYROTPAEFYILRS-UHFFFAOYSA-N
MW387.14 g/mol
LogP1.89
Rot. Bonds4

About [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 41188027) has the molecular formula C13H9BrF2N4O3 and a molecular weight of 387.14 g/mol. Its IUPAC name is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID41188027
Molecular FormulaC13H9BrF2N4O3
Molecular Weight387.14 g/mol
Exact Mass385.98
IUPAC Name[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br
InChIInChI=1S/C13H9BrF2N4O3/c14-7-3-6(15)4-8(16)10(7)20-9(21)5-23-13(22)11-12(17)19-2-1-18-11/h1-4H,5H2,(H2,17,19)(H,20,21)
InChIKeyMYROTPAEFYILRS-UHFFFAOYSA-N
XLogP1.89
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.14
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 41188027) is [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)Nc1c(F)cc(F)cc1Br.
What is the InChIKey of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is MYROTPAEFYILRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrF2N4O3/c14-7-3-6(15)4-8(16)10(7)20-9(21)5-23-13(22)11-12(17)19-2-1-18-11/h1-4H,5H2,(H2,17,19)(H,20,21).
What are the key properties of [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 387.14 g/mol, XLogP of 1.89, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromo-4,6-difluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 41188027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).