methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate

C12H10BrN3O3 — CID 155689353

IUPACmethyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cc(O)ccc2Br)cnc1N
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)10-11(14)15-5-9(16-10)7-4-6(17)2-3-8(7)13/h2-5,17H,1H3,(H2,14,15)
InChIKeyJFUNBNTZRKYWLL-UHFFFAOYSA-N
MW324.13 g/mol
LogP1.98
Rot. Bonds2

About methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate

methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate (PubChem CID 155689353) has the molecular formula C12H10BrN3O3 and a molecular weight of 324.13 g/mol. Its IUPAC name is methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate
PubChem CID155689353
Molecular FormulaC12H10BrN3O3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Namemethyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate
SMILESCOC(=O)c1nc(-c2cc(O)ccc2Br)cnc1N
InChIInChI=1S/C12H10BrN3O3/c1-19-12(18)10-11(14)15-5-9(16-10)7-4-6(17)2-3-8(7)13/h2-5,17H,1H3,(H2,14,15)
InChIKeyJFUNBNTZRKYWLL-UHFFFAOYSA-N
XLogP1.98
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.13
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate (CID 155689353) is methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate is COC(=O)c1nc(-c2cc(O)ccc2Br)cnc1N.
What is the InChIKey of methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate?
The InChIKey is JFUNBNTZRKYWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O3/c1-19-12(18)10-11(14)15-5-9(16-10)7-4-6(17)2-3-8(7)13/h2-5,17H,1H3,(H2,14,15).
What are the key properties of methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate?
methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate has a molecular weight of 324.13 g/mol, XLogP of 1.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(2-bromo-5-hydroxyphenyl)pyrazine-2-carboxylate is sourced from PubChem (CID 155689353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).