[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

C13H10BrFN4O3 — CID 2643782

IUPAC[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN4O3/c14-7-1-2-9(8(15)5-7)19-10(20)6-22-13(21)11-12(16)18-4-3-17-11/h1-5H,6H2,(H2,16,18)(H,19,20)
InChIKeyVKOXOEGNDPJJGG-UHFFFAOYSA-N
MW369.15 g/mol
LogP1.76
Rot. Bonds4

About [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2643782) has the molecular formula C13H10BrFN4O3 and a molecular weight of 369.15 g/mol. Its IUPAC name is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2643782
Molecular FormulaC13H10BrFN4O3
Molecular Weight369.15 g/mol
Exact Mass367.99
IUPAC Name[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESNc1nccnc1C(=O)OCC(=O)Nc1ccc(Br)cc1F
InChIInChI=1S/C13H10BrFN4O3/c14-7-1-2-9(8(15)5-7)19-10(20)6-22-13(21)11-12(16)18-4-3-17-11/h1-5H,6H2,(H2,16,18)(H,19,20)
InChIKeyVKOXOEGNDPJJGG-UHFFFAOYSA-N
XLogP1.76
TPSA107.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.15
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-fluorobenzoate
CID 2627910
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylsulfanylpyridine-3-carboxylate
CID 2572697
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 4-bromo-3,5-dimethoxybenzoate
CID 27988260
[2-(2-methylanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate
CID 2624946
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502981
2-(4-bromo-2-fluorophenoxy)-N-(2,4-difluorophenyl)acetamide
CID 2523027
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 8966145
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethyl-4-oxophthalazine-1-carboxylate
CID 40829582
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 42971508
[2-(4-chloro-2-fluoroanilino)-2-oxoethyl] 4-bromobenzoate
CID 2625811
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 1-benzofuran-2-carboxylate
CID 7193998

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2643782) is [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is Nc1nccnc1C(=O)OCC(=O)Nc1ccc(Br)cc1F.
What is the InChIKey of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is VKOXOEGNDPJJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4O3/c14-7-1-2-9(8(15)5-7)19-10(20)6-22-13(21)11-12(16)18-4-3-17-11/h1-5H,6H2,(H2,16,18)(H,19,20).
What are the key properties of [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 369.15 g/mol, XLogP of 1.76, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2643782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).