magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide

C86H116BrCl2MgN10O27P7S6 — CID 157209669

IUPACmagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
SMILESCCOP(=O)(CC)OCC.CCP(C)(C)=O.CP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Cc1ccc(S(=O)(=O)OCP(=O)(Cl)Cl)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C22H24N3O4PS.C12H11N3O2.C9H12NO5PS.C9H14NO3PS.C9H12NO3PS.C8H9Cl2O4PS.C6H5NO2S.C6H15O3P.C4H11OP.CH3.BrH.Mg/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)31(28,29)14-30(2,3)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16(2,13)7-17(14,15)9-5-3-8(4-6-9)10(11)12;1-14(2,11)7-15(12,13)9-5-3-8(10)4-6-9;1-14(2,13)7-15-9-5-3-8(4-6-9)10(11)12;1-7-2-4-8(5-3-7)16(12,13)14-6-15(9,10)11;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-6(2,3)5;;;/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4,10H;4-6H2,1-3H3;4H2,1-3H3;1H3;1H;/q;;;;;;;;;-1;;+2/p-1
InChIKeyIUFCPRDHICWQGJ-UHFFFAOYSA-M
MW2306.25 g/mol
LogP18.57
Rot. Bonds31

About magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide

magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide (PubChem CID 157209669) has the molecular formula C86H116BrCl2MgN10O27P7S6 and a molecular weight of 2306.25 g/mol. Its IUPAC name is magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide.

Molecular Properties

Compound Namemagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
PubChem CID157209669
Molecular FormulaC86H116BrCl2MgN10O27P7S6
Molecular Weight2306.25 g/mol
Exact Mass2302.29
IUPAC Namemagnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide
SMILESCCOP(=O)(CC)OCC.CCP(C)(C)=O.CP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Cc1ccc(S(=O)(=O)OCP(=O)(Cl)Cl)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C22H24N3O4PS.C12H11N3O2.C9H12NO5PS.C9H14NO3PS.C9H12NO3PS.C8H9Cl2O4PS.C6H5NO2S.C6H15O3P.C4H11OP.CH3.BrH.Mg/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)31(28,29)14-30(2,3)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16(2,13)7-17(14,15)9-5-3-8(4-6-9)10(11)12;1-14(2,11)7-15(12,13)9-5-3-8(10)4-6-9;1-14(2,13)7-15-9-5-3-8(4-6-9)10(11)12;1-7-2-4-8(5-3-7)16(12,13)14-6-15(9,10)11;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-6(2,3)5;;;/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4,10H;4-6H2,1-3H3;4H2,1-3H3;1H3;1H;/q;;;;;;;;;-1;;+2/p-1
InChIKeyIUFCPRDHICWQGJ-UHFFFAOYSA-M
XLogP18.57
TPSA597.15 Ų
H-Bond Donors5
H-Bond Acceptors35
Rotatable Bonds31
Heavy Atoms140
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002306.25
LogP ≤ 518.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The IUPAC name of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide (CID 157209669) is magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide.
What is the SMILES notation for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The canonical SMILES for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide is CCOP(=O)(CC)OCC.CCP(C)(C)=O.CP(C)(=O)CS(=O)(=O)c1ccc(N)cc1.CP(C)(=O)CS(=O)(=O)c1ccc([N+](=O)[O-])cc1.CP(C)(=O)CSc1ccc([N+](=O)[O-])cc1.Cc1ccc(-c2cnc(N)c(C(=O)Cc3ccc(S(=O)(=O)CP(C)(C)=O)cc3)n2)cc1.Cc1ccc(-c2cnc(N)c(C(=O)O)n2)cc1.Cc1ccc(S(=O)(=O)OCP(=O)(Cl)Cl)cc1.O=[N+]([O-])c1ccc(S)cc1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
The InChIKey is IUFCPRDHICWQGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H24N3O4PS.C12H11N3O2.C9H12NO5PS.C9H14NO3PS.C9H12NO3PS.C8H9Cl2O4PS.C6H5NO2S.C6H15O3P.C4H11OP.CH3.BrH.Mg/c1-15-4-8-17(9-5-15)19-13-24-22(23)21(25-19)20(26)12-16-6-10-18(11-7-16)31(28,29)14-30(2,3)27;1-7-2-4-8(5-3-7)9-6-14-11(13)10(15-9)12(16)17;1-16(2,13)7-17(14,15)9-5-3-8(4-6-9)10(11)12;1-14(2,11)7-15(12,13)9-5-3-8(10)4-6-9;1-14(2,13)7-15-9-5-3-8(4-6-9)10(11)12;1-7-2-4-8(5-3-7)16(12,13)14-6-15(9,10)11;8-7(9)5-1-3-6(10)4-2-5;1-4-8-10(7,6-3)9-5-2;1-4-6(2,3)5;;;/h4-11,13H,12,14H2,1-3H3,(H2,23,24);2-6H,1H3,(H2,13,14)(H,16,17);3-6H,7H2,1-2H3;3-6H,7,10H2,1-2H3;3-6H,7H2,1-2H3;2-5H,6H2,1H3;1-4,10H;4-6H2,1-3H3;4H2,1-3H3;1H3;1H;/q;;;;;;;;;-1;;+2/p-1.
What are the key properties of magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide?
magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide has a molecular weight of 2306.25 g/mol, XLogP of 18.57, 31 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;3-amino-6-(4-methylphenyl)pyrazine-2-carboxylic acid;1-[3-amino-6-(4-methylphenyl)pyrazin-2-yl]-2-[4-(dimethylphosphorylmethylsulfonyl)phenyl]ethanone;carbanide;dichlorophosphorylmethyl 4-methylbenzenesulfonate;1-dimethylphosphorylethane;1-(dimethylphosphorylmethylsulfanyl)-4-nitrobenzene;4-(dimethylphosphorylmethylsulfonyl)aniline;1-(dimethylphosphorylmethylsulfonyl)-4-nitrobenzene;1-[ethoxy(ethyl)phosphoryl]oxyethane;4-nitrobenzenethiol;bromide is sourced from PubChem (CID 157209669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).