About 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid
3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid (PubChem CID 158686241) has the molecular formula C30H26BBrCl2N6O4
and a molecular weight of 696.20 g/mol. Its IUPAC name is 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid.
Molecular Properties
| Compound Name | 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid |
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| PubChem CID | 158686241 |
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| Molecular Formula | C30H26BBrCl2N6O4 |
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| Molecular Weight | 696.20 g/mol |
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| Exact Mass | 694.07 |
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| IUPAC Name | 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid |
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| SMILES | COc1ccc2ccccc2c1-c1nc(Cl)cnc1N.COc1ccc2ccccc2c1B(O)O.Nc1ncc(Cl)nc1Br |
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| InChI | InChI=1S/C15H12ClN3O.C11H11BO3.C4H3BrClN3/c1-20-11-7-6-9-4-2-3-5-10(9)13(11)14-15(17)18-8-12(16)19-14;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14;5-3-4(7)8-1-2(6)9-3/h2-8H,1H3,(H2,17,18);2-7,13-14H,1H3;1H,(H2,7,8) |
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| InChIKey | IFTUQODLDFDHCA-UHFFFAOYSA-N |
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| XLogP | 5.54 |
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| TPSA | 162.52 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 696.20 |
| LogP ≤ 5 | 5.54 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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Analyze 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid?
The IUPAC name of 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid (CID 158686241) is 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid.
What is the SMILES notation for 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid?
The canonical SMILES for 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid is COc1ccc2ccccc2c1-c1nc(Cl)cnc1N.COc1ccc2ccccc2c1B(O)O.Nc1ncc(Cl)nc1Br.
What is the InChIKey of 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid?
The InChIKey is IFTUQODLDFDHCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O.C11H11BO3.C4H3BrClN3/c1-20-11-7-6-9-4-2-3-5-10(9)13(11)14-15(17)18-8-12(16)19-14;1-15-10-7-6-8-4-2-3-5-9(8)11(10)12(13)14;5-3-4(7)8-1-2(6)9-3/h2-8H,1H3,(H2,17,18);2-7,13-14H,1H3;1H,(H2,7,8).
What are the key properties of 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid?
3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid has a molecular weight of 696.20 g/mol, XLogP of 5.54, 4 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloropyrazin-2-amine;5-chloro-3-(2-methoxynaphthalen-1-yl)pyrazin-2-amine;(2-methoxynaphthalen-1-yl)boronic acid is sourced from PubChem (CID 158686241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).