4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid

C79H89BBr3N15O21P2S2 — CID 157224942

IUPAC4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCNc1ncc(-c2ccc(C)cc2)nc1C(=O)Cc1ccc(S(=O)(=O)CP(=O)(OC)OC)cc1.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)O.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)OC.CNc1ncc(Br)nc1C(=O)OC.COC(=O)c1nc(Br)cnc1Br.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H26N3O6PS.C14H15N3O2.C13H13N3O2.C9H14NO5PS.C7H9BO2.C7H8BrN3O2.C6H4Br2N2O2/c1-16-5-9-18(10-6-16)20-14-25-23(24-2)22(26-20)21(27)13-17-7-11-19(12-8-17)34(29,30)15-33(28,31-3)32-4;1-9-4-6-10(7-5-9)11-8-16-13(15-2)12(17-11)14(18)19-3;1-8-3-5-9(6-4-8)10-7-15-12(14-2)11(16-10)13(17)18;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-6-2-4-7(5-3-6)8(9)10;1-9-6-5(7(12)13-2)11-4(8)3-10-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,13,15H2,1-4H3,(H,24,25);4-8H,1-3H3,(H,15,16);3-7H,1-2H3,(H,14,15)(H,17,18);3-6H,7,10H2,1-2H3;2-5,9-10H,1H3;3H,1-2H3,(H,9,10);2H,1H3
InChIKeyATKVFWYCCOPONZ-UHFFFAOYSA-N
MW1961.27 g/mol
LogP12.62
Rot. Bonds25

About 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid

4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid (PubChem CID 157224942) has the molecular formula C79H89BBr3N15O21P2S2 and a molecular weight of 1961.27 g/mol. Its IUPAC name is 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid.

Molecular Properties

Compound Name4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
PubChem CID157224942
Molecular FormulaC79H89BBr3N15O21P2S2
Molecular Weight1961.27 g/mol
Exact Mass1957.29
IUPAC Name4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid
SMILESCNc1ncc(-c2ccc(C)cc2)nc1C(=O)Cc1ccc(S(=O)(=O)CP(=O)(OC)OC)cc1.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)O.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)OC.CNc1ncc(Br)nc1C(=O)OC.COC(=O)c1nc(Br)cnc1Br.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(B(O)O)cc1
InChIInChI=1S/C23H26N3O6PS.C14H15N3O2.C13H13N3O2.C9H14NO5PS.C7H9BO2.C7H8BrN3O2.C6H4Br2N2O2/c1-16-5-9-18(10-6-16)20-14-25-23(24-2)22(26-20)21(27)13-17-7-11-19(12-8-17)34(29,30)15-33(28,31-3)32-4;1-9-4-6-10(7-5-9)11-8-16-13(15-2)12(17-11)14(18)19-3;1-8-3-5-9(6-4-8)10-7-15-12(14-2)11(16-10)13(17)18;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-6-2-4-7(5-3-6)8(9)10;1-9-6-5(7(12)13-2)11-4(8)3-10-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,13,15H2,1-4H3,(H,24,25);4-8H,1-3H3,(H,15,16);3-7H,1-2H3,(H,14,15)(H,17,18);3-6H,7,10H2,1-2H3;2-5,9-10H,1H3;3H,1-2H3,(H,9,10);2H,1H3
InChIKeyATKVFWYCCOPONZ-UHFFFAOYSA-N
XLogP12.62
TPSA516.11 Ų
H-Bond Donors8
H-Bond Acceptors35
Rotatable Bonds25
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001961.27
LogP ≤ 512.62
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The IUPAC name of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid (CID 157224942) is 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid.
What is the SMILES notation for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The canonical SMILES for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid is CNc1ncc(-c2ccc(C)cc2)nc1C(=O)Cc1ccc(S(=O)(=O)CP(=O)(OC)OC)cc1.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)O.CNc1ncc(-c2ccc(C)cc2)nc1C(=O)OC.CNc1ncc(Br)nc1C(=O)OC.COC(=O)c1nc(Br)cnc1Br.COP(=O)(CS(=O)(=O)c1ccc(N)cc1)OC.Cc1ccc(B(O)O)cc1.
What is the InChIKey of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
The InChIKey is ATKVFWYCCOPONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N3O6PS.C14H15N3O2.C13H13N3O2.C9H14NO5PS.C7H9BO2.C7H8BrN3O2.C6H4Br2N2O2/c1-16-5-9-18(10-6-16)20-14-25-23(24-2)22(26-20)21(27)13-17-7-11-19(12-8-17)34(29,30)15-33(28,31-3)32-4;1-9-4-6-10(7-5-9)11-8-16-13(15-2)12(17-11)14(18)19-3;1-8-3-5-9(6-4-8)10-7-15-12(14-2)11(16-10)13(17)18;1-14-16(11,15-2)7-17(12,13)9-5-3-8(10)4-6-9;1-6-2-4-7(5-3-6)8(9)10;1-9-6-5(7(12)13-2)11-4(8)3-10-6;1-12-6(11)4-5(8)9-2-3(7)10-4/h5-12,14H,13,15H2,1-4H3,(H,24,25);4-8H,1-3H3,(H,15,16);3-7H,1-2H3,(H,14,15)(H,17,18);3-6H,7,10H2,1-2H3;2-5,9-10H,1H3;3H,1-2H3,(H,9,10);2H,1H3.
What are the key properties of 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid?
4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid has a molecular weight of 1961.27 g/mol, XLogP of 12.62, 25 rotatable bonds, 8 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethoxyphosphorylmethylsulfonyl)aniline;2-[4-(dimethoxyphosphorylmethylsulfonyl)phenyl]-1-[3-(methylamino)-6-(4-methylphenyl)pyrazin-2-yl]ethanone;3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylic acid;methyl 6-bromo-3-(methylamino)pyrazine-2-carboxylate;methyl 3,6-dibromopyrazine-2-carboxylate;methyl 3-(methylamino)-6-(4-methylphenyl)pyrazine-2-carboxylate;(4-methylphenyl)boronic acid is sourced from PubChem (CID 157224942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).