methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate

C12H8BrF2N3O2 — CID 66449576

IUPACmethyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2c(F)cc(Br)cc2F)n1
InChIInChI=1S/C12H8BrF2N3O2/c1-20-12(19)9-4-16-5-10(17-9)18-11-7(14)2-6(13)3-8(11)15/h2-5H,1H3,(H,17,18)
InChIKeyWCFGMAVOKOFJRM-UHFFFAOYSA-N
MW344.12 g/mol
LogP3.05
Rot. Bonds3

About methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate

methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate (PubChem CID 66449576) has the molecular formula C12H8BrF2N3O2 and a molecular weight of 344.12 g/mol. Its IUPAC name is methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate
PubChem CID66449576
Molecular FormulaC12H8BrF2N3O2
Molecular Weight344.12 g/mol
Exact Mass342.98
IUPAC Namemethyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate
SMILESCOC(=O)c1cncc(Nc2c(F)cc(Br)cc2F)n1
InChIInChI=1S/C12H8BrF2N3O2/c1-20-12(19)9-4-16-5-10(17-9)18-11-7(14)2-6(13)3-8(11)15/h2-5H,1H3,(H,17,18)
InChIKeyWCFGMAVOKOFJRM-UHFFFAOYSA-N
XLogP3.05
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.12
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate?
The IUPAC name of methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate (CID 66449576) is methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate?
The canonical SMILES for methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate is COC(=O)c1cncc(Nc2c(F)cc(Br)cc2F)n1.
What is the InChIKey of methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate?
The InChIKey is WCFGMAVOKOFJRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N3O2/c1-20-12(19)9-4-16-5-10(17-9)18-11-7(14)2-6(13)3-8(11)15/h2-5H,1H3,(H,17,18).
What are the key properties of methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate?
methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate has a molecular weight of 344.12 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(4-bromo-2,6-difluoroanilino)pyrazine-2-carboxylate is sourced from PubChem (CID 66449576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).