3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid

C65H69BBrN13O19P2S2 — CID 158478209

IUPAC3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid
SMILESCOC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccccc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccccc2)nc1C(=O)O.OB(O)c1ccccc1
InChIInChI=1S/C21H22N3O6PS.C12H11N3O2.C11H9N3O2.C9H14NO5PS.C6H7BO2.C6H6BrN3O2/c1-29-31(26,30-2)14-32(27,28)17-10-8-15(9-11-17)12-19(25)20-21(22)23-13-18(24-20)16-6-4-3-5-7-16;1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;8-7(9)6-4-2-1-3-5-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11,13H,12,14H2,1-2H3,(H2,22,23);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3-6H,7,10H2,1-2H3;1-5,8-9H;2H,1H3,(H2,8,9)
InChIKeyHHEVJPYVQBLPCT-UHFFFAOYSA-N
MW1553.14 g/mol
LogP7.76
Rot. Bonds20

About 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid

3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid (PubChem CID 158478209) has the molecular formula C65H69BBrN13O19P2S2 and a molecular weight of 1553.14 g/mol. Its IUPAC name is 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid.

Molecular Properties

Compound Name3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid
PubChem CID158478209
Molecular FormulaC65H69BBrN13O19P2S2
Molecular Weight1553.14 g/mol
Exact Mass1551.30
IUPAC Name3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid
SMILESCOC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccccc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccccc2)nc1C(=O)O.OB(O)c1ccccc1
InChIInChI=1S/C21H22N3O6PS.C12H11N3O2.C11H9N3O2.C9H14NO5PS.C6H7BO2.C6H6BrN3O2/c1-29-31(26,30-2)14-32(27,28)17-10-8-15(9-11-17)12-19(25)20-21(22)23-13-18(24-20)16-6-4-3-5-7-16;1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;8-7(9)6-4-2-1-3-5-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11,13H,12,14H2,1-2H3,(H2,22,23);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3-6H,7,10H2,1-2H3;1-5,8-9H;2H,1H3,(H2,8,9)
InChIKeyHHEVJPYVQBLPCT-UHFFFAOYSA-N
XLogP7.76
TPSA519.99 Ų
H-Bond Donors8
H-Bond Acceptors31
Rotatable Bonds20
Heavy Atoms103
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001553.14
LogP ≤ 57.76
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid?
The IUPAC name of 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid (CID 158478209) is 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid.
What is the SMILES notation for 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid?
The canonical SMILES for 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid is COC(=O)c1nc(-c2ccccc2)cnc1N.COC(=O)c1nc(Br)cnc1N.COP(=O)(CS(=O)(=O)c1ccc(CC(=O)c2nc(-c3ccccc3)cnc2N)cc1)OC.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Nc1ncc(-c2ccccc2)nc1C(=O)O.OB(O)c1ccccc1.
What is the InChIKey of 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid?
The InChIKey is HHEVJPYVQBLPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N3O6PS.C12H11N3O2.C11H9N3O2.C9H14NO5PS.C6H7BO2.C6H6BrN3O2/c1-29-31(26,30-2)14-32(27,28)17-10-8-15(9-11-17)12-19(25)20-21(22)23-13-18(24-20)16-6-4-3-5-7-16;1-17-12(16)10-11(13)14-7-9(15-10)8-5-3-2-4-6-8;12-10-9(11(15)16)14-8(6-13-10)7-4-2-1-3-5-7;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;8-7(9)6-4-2-1-3-5-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h3-11,13H,12,14H2,1-2H3,(H2,22,23);2-7H,1H3,(H2,13,14);1-6H,(H2,12,13)(H,15,16);3-6H,7,10H2,1-2H3;1-5,8-9H;2H,1H3,(H2,8,9).
What are the key properties of 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid?
3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid has a molecular weight of 1553.14 g/mol, XLogP of 7.76, 20 rotatable bonds, 8 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-6-phenylpyrazine-2-carboxylic acid;1-(3-amino-6-phenylpyrazin-2-yl)-2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]ethanone;4-(dimethoxyphosphorylmethylsulfonyl)aniline;methyl 3-amino-6-bromopyrazine-2-carboxylate;methyl 3-amino-6-phenylpyrazine-2-carboxylate;phenylboronic acid is sourced from PubChem (CID 158478209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).