methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid

C25H26BBrN6O6 — CID 157163080

IUPACmethyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCOC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H11N3O2.C7H9BO2.C6H6BrN3O2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-7H,1H3,(H2,13,14);2-5,9-10H,1H3;2H,1H3,(H2,8,9)
InChIKeyAMPCDKMOGYPSDM-UHFFFAOYSA-N
MW597.24 g/mol
LogP1.80
Rot. Bonds4

About methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid

methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid (PubChem CID 157163080) has the molecular formula C25H26BBrN6O6 and a molecular weight of 597.24 g/mol. Its IUPAC name is methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Namemethyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid
PubChem CID157163080
Molecular FormulaC25H26BBrN6O6
Molecular Weight597.24 g/mol
Exact Mass596.12
IUPAC Namemethyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCOC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H11N3O2.C7H9BO2.C6H6BrN3O2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-7H,1H3,(H2,13,14);2-5,9-10H,1H3;2H,1H3,(H2,8,9)
InChIKeyAMPCDKMOGYPSDM-UHFFFAOYSA-N
XLogP1.80
TPSA196.66 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.24
LogP ≤ 51.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The IUPAC name of methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid (CID 157163080) is methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid.
What is the SMILES notation for methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The canonical SMILES for methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid is COC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.Cc1ccc(B(O)O)cc1.
What is the InChIKey of methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The InChIKey is AMPCDKMOGYPSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2.C7H9BO2.C6H6BrN3O2/c1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;1-6-2-4-7(5-3-6)8(9)10;1-12-6(11)4-5(8)9-2-3(7)10-4/h2-7H,1H3,(H2,13,14);2-5,9-10H,1H3;2H,1H3,(H2,8,9).
What are the key properties of methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid has a molecular weight of 597.24 g/mol, XLogP of 1.80, 4 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 157163080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).