3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

C14H13Br3N6O2 — CID 159060854

IUPAC3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ncc(Br)nc12.Nc1ncc(Br)nc1Br
InChIInChI=1S/C10H10BrN3O2.C4H3Br2N3/c1-3-16-10(15)7-5(2)13-9-8(7)14-6(11)4-12-9;5-2-1-8-4(7)3(6)9-2/h4H,3H2,1-2H3,(H,12,13);1H,(H2,7,8)
InChIKeyJYLHYERFJNZKGA-UHFFFAOYSA-N
MW537.01 g/mol
LogP3.79
Rot. Bonds2

About 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate

3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (PubChem CID 159060854) has the molecular formula C14H13Br3N6O2 and a molecular weight of 537.01 g/mol. Its IUPAC name is 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.

Molecular Properties

Compound Name3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
PubChem CID159060854
Molecular FormulaC14H13Br3N6O2
Molecular Weight537.01 g/mol
Exact Mass533.87
IUPAC Name3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c2ncc(Br)nc12.Nc1ncc(Br)nc1Br
InChIInChI=1S/C10H10BrN3O2.C4H3Br2N3/c1-3-16-10(15)7-5(2)13-9-8(7)14-6(11)4-12-9;5-2-1-8-4(7)3(6)9-2/h4H,3H2,1-2H3,(H,12,13);1H,(H2,7,8)
InChIKeyJYLHYERFJNZKGA-UHFFFAOYSA-N
XLogP3.79
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.01
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate;ethyl 6-methyl-2-(3,4,5-trimethoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 158326353
ethyl 2-bromo-6-butyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 139789154
ethyl 5-bromo-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759072
1-bromo(1,2-13C2)propan-2-one;3,5-dibromopyrazin-2-amine;ethyl 2-[(3,5-dibromopyrazin-2-yl)amino]acetate
CID 159283940
ethyl 6-bromo-3-chloropyrazine-2-carboxylate
CID 130955436
ethyl 2-amino-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134683617
ethyl 6-bromo-4-methyl-2-oxo-1H-1,8-naphthyridine-3-carboxylate
CID 166831298
ethyl 3-amino-1-bromoisoquinoline-4-carboxylate
CID 14472958
ethyl 5-bromo-2-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridine-3-carboxylate
CID 91759073
ethyl 3-amino-5-(6-bromo-2-pyridinyl)-1H-pyrazole-4-carboxylate
CID 88691666
ethyl 3-bromo-5-chloro-2-(difluoromethyl)pyridine-4-carboxylate
CID 134668722
ethyl 4-iodo-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 11529435

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The IUPAC name of 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate (CID 159060854) is 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate.
What is the SMILES notation for 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The canonical SMILES for 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is CCOC(=O)c1c(C)[nH]c2ncc(Br)nc12.Nc1ncc(Br)nc1Br.
What is the InChIKey of 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
The InChIKey is JYLHYERFJNZKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrN3O2.C4H3Br2N3/c1-3-16-10(15)7-5(2)13-9-8(7)14-6(11)4-12-9;5-2-1-8-4(7)3(6)9-2/h4H,3H2,1-2H3,(H,12,13);1H,(H2,7,8).
What are the key properties of 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate?
3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate has a molecular weight of 537.01 g/mol, XLogP of 3.79, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate is sourced from PubChem (CID 159060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).