4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane

C53H56BBr3N14O10 — CID 157120904

About 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane

4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane (PubChem CID 157120904) has the molecular formula C53H56BBr3N14O10 and a molecular weight of 1299.64 g/mol. Its IUPAC name is 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane.

Molecular Properties

• Compound Name: 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane
• PubChem CID: 157120904
• Molecular Formula: C53H56BBr3N14O10
• Molecular Weight: 1299.64 g/mol
• Exact Mass: 1296.19
• IUPAC Name: 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane
• SMILES: CN1CCCNCC1.COC(=O)c1ccc(-c2cnc(N)c(Br)n2)cc1.COC(=O)c1ccc(-c2cnc(N)cn2)cc1.COC(=O)c1ccc(B(O)O)cc1.Nc1cnc(Br)cn1.Nc1ncc(-c2ccc(C(=O)O)cc2)nc1Br
• InChI: InChI=1S/C12H10BrN3O2.C12H11N3O2.C11H8BrN3O2.C8H9BO4.C6H14N2.C4H4BrN3/c1-18-12(17)8-4-2-7(3-5-8)9-6-15-11(14)10(13)16-9;1-17-12(16)9-4-2-8(3-5-9)10-6-15-11(13)7-14-10;12-9-10(13)14-5-8(15-9)6-1-3-7(4-2-6)11(16)17;1-13-8(10)6-2-4-7(5-3-6)9(11)12;1-8-5-2-3-7-4-6-8;5-3-1-8-4(6)2-7-3/h2-6H,1H3,(H2,14,15);2-7H,1H3,(H2,13,15);1-5H,(H2,13,14)(H,16,17);2-5,11-12H,1H3;7H,2-6H2,1H3;1-2H,(H2,6,8)
• InChIKey: AHYPRVIXCMSBRF-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 379.13 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 8
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1299.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane?

The IUPAC name of 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane (CID 157120904) is 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane.

What is the SMILES notation for 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane?

The canonical SMILES for 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane is CN1CCCNCC1.COC(=O)c1ccc(-c2cnc(N)c(Br)n2)cc1.COC(=O)c1ccc(-c2cnc(N)cn2)cc1.COC(=O)c1ccc(B(O)O)cc1.Nc1cnc(Br)cn1.Nc1ncc(-c2ccc(C(=O)O)cc2)nc1Br.

What is the InChIKey of 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane?

The InChIKey is AHYPRVIXCMSBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2.C12H11N3O2.C11H8BrN3O2.C8H9BO4.C6H14N2.C4H4BrN3/c1-18-12(17)8-4-2-7(3-5-8)9-6-15-11(14)10(13)16-9;1-17-12(16)9-4-2-8(3-5-9)10-6-15-11(13)7-14-10;12-9-10(13)14-5-8(15-9)6-1-3-7(4-2-6)11(16)17;1-13-8(10)6-2-4-7(5-3-6)9(11)12;1-8-5-2-3-7-4-6-8;5-3-1-8-4(6)2-7-3/h2-6H,1H3,(H2,14,15);2-7H,1H3,(H2,13,15);1-5H,(H2,13,14)(H,16,17);2-5,11-12H,1H3;7H,2-6H2,1H3;1-2H,(H2,6,8).

What are the key properties of 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane?

4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane has a molecular weight of 1299.64 g/mol, XLogP of 5.86, 8 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-amino-6-bromopyrazin-2-yl)benzoic acid;5-bromopyrazin-2-amine;(4-methoxycarbonylphenyl)boronic acid;methyl 4-(5-amino-6-bromopyrazin-2-yl)benzoate;methyl 4-(5-aminopyrazin-2-yl)benzoate;1-methyl-1,4-diazepane is sourced from PubChem (CID 157120904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).