1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate

C18H19Br3N6O5 — CID 159857435

IUPAC1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate
SMILESCC(=O)CBr.COC(=O)c1cn2cc(C)nc2c(Br)n1.COC(=O)c1cnc(N)c(Br)n1
InChIInChI=1S/C9H8BrN3O2.C6H6BrN3O2.C3H5BrO/c1-5-3-13-4-6(9(14)15-2)12-7(10)8(13)11-5;1-12-6(11)3-2-9-5(8)4(7)10-3;1-3(5)2-4/h3-4H,1-2H3;2H,1H3,(H2,8,9);2H2,1H3
InChIKeyNQRYHUZEEIZPEJ-UHFFFAOYSA-N
MW639.10 g/mol
LogP3.17
Rot. Bonds3

About 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate

1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate (PubChem CID 159857435) has the molecular formula C18H19Br3N6O5 and a molecular weight of 639.10 g/mol. Its IUPAC name is 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate.

Molecular Properties

Compound Name1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate
PubChem CID159857435
Molecular FormulaC18H19Br3N6O5
Molecular Weight639.10 g/mol
Exact Mass635.90
IUPAC Name1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate
SMILESCC(=O)CBr.COC(=O)c1cn2cc(C)nc2c(Br)n1.COC(=O)c1cnc(N)c(Br)n1
InChIInChI=1S/C9H8BrN3O2.C6H6BrN3O2.C3H5BrO/c1-5-3-13-4-6(9(14)15-2)12-7(10)8(13)11-5;1-12-6(11)3-2-9-5(8)4(7)10-3;1-3(5)2-4/h3-4H,1-2H3;2H,1H3,(H2,8,9);2H2,1H3
InChIKeyNQRYHUZEEIZPEJ-UHFFFAOYSA-N
XLogP3.17
TPSA151.66 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.10
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxamide;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate
CID 157185600
3,5-dibromopyrazin-2-amine;ethane
CID 143486522
methyl 8-fluoro-2-methylimidazo[1,2-a]pyridine-6-carboxylate
CID 154869268
methyl 6-bromopyrazine-2-carboxylate
CID 52988070
methyl 3-amino-6-(4-bromo-1,2-dihydroxybutyl)pyrazine-2-carboxylate
CID 171892731
methyl 7-aminoimidazo[1,2-b][1,2,4]triazine-3-carboxylate
CID 44630672
methyl 3-amino-5,6-dibromopyrazine-2-carboxylate
CID 141482707
methyl 2-[(3-bromo-1-methylpyrazol-4-yl)methyl]imidazo[1,2-a]pyrazine-6-carboxylate
CID 170973323
methyl 5-bromo-6-(4-chlorophenyl)pyrazine-2-carboxylate
CID 86619571
methyl 6-chloroimidazo[1,2-a]pyrazine-2-carboxylate
CID 131542760
3,5-dibromopyrazin-2-amine;ethyl 2-bromo-6-methyl-5H-pyrrolo[2,3-b]pyrazine-7-carboxylate
CID 159060854
methyl 3-amino-6-(4-amino-4-oxobut-1-enyl)pyrazine-2-carboxylate
CID 170798601

Frequently Asked Questions

What is the IUPAC name of 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate?
The IUPAC name of 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate (CID 159857435) is 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate.
What is the SMILES notation for 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate?
The canonical SMILES for 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate is CC(=O)CBr.COC(=O)c1cn2cc(C)nc2c(Br)n1.COC(=O)c1cnc(N)c(Br)n1.
What is the InChIKey of 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate?
The InChIKey is NQRYHUZEEIZPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrN3O2.C6H6BrN3O2.C3H5BrO/c1-5-3-13-4-6(9(14)15-2)12-7(10)8(13)11-5;1-12-6(11)3-2-9-5(8)4(7)10-3;1-3(5)2-4/h3-4H,1-2H3;2H,1H3,(H2,8,9);2H2,1H3.
What are the key properties of 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate?
1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate has a molecular weight of 639.10 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromopropan-2-one;methyl 5-amino-6-bromopyrazine-2-carboxylate;methyl 8-bromo-2-methylimidazo[1,2-a]pyrazine-6-carboxylate is sourced from PubChem (CID 159857435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).