magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide

C95H102BrCl3KMgN21O12 — CID 161249220

IUPACmagnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
SMILESCNOC.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(Nc2nc(Cl)ncc2C)c1.COC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.CON(C)C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2ccccc2)nc1Nc1cccc(C(=O)O)c1.Nc1ccccc1.[Br-].[H][C-]=C(C)C.[K+].[Mg+2].[OH-]
InChIInChI=1S/C20H21N5O2.C19H18N4O2.C18H16N4O2.C13H12ClN3O2.C8H9NO2.C6H7N.C5H4Cl2N2.C4H7.C2H7NO.BrH.K.Mg.H2O/c1-14-13-21-20(23-16-9-5-4-6-10-16)24-18(14)22-17-11-7-8-15(12-17)19(26)25(2)27-3;1-13-12-20-19(22-15-8-4-3-5-9-15)23-17(13)21-16-10-6-7-14(11-16)18(24)25-2;1-12-11-19-18(21-14-7-3-2-4-8-14)22-16(12)20-15-9-5-6-13(10-15)17(23)24;1-8-7-15-13(14)17-11(8)16-10-5-3-4-9(6-10)12(18)19-2;1-11-8(10)6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6;1-3-2-8-5(7)9-4(3)6;1-4(2)3;1-3-4-2;;;;/h4-13H,1-3H3,(H2,21,22,23,24);3-12H,1-2H3,(H2,20,21,22,23);2-11H,1H3,(H,23,24)(H2,19,20,21,22);3-7H,1-2H3,(H,15,16,17);2-5H,9H2,1H3;1-5H,7H2;2H,1H3;1H,2-3H3;3H,1-2H3;1H;;;1H2/q;;;;;;;-1;;;+1;+2;/p-2
InChIKeyGGWBMOSRBJUYHZ-UHFFFAOYSA-L
MW1979.66 g/mol
LogP13.92
Rot. Bonds21

About magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide

magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide (PubChem CID 161249220) has the molecular formula C95H102BrCl3KMgN21O12 and a molecular weight of 1979.66 g/mol. Its IUPAC name is magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide.

Molecular Properties

Compound Namemagnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
PubChem CID161249220
Molecular FormulaC95H102BrCl3KMgN21O12
Molecular Weight1979.66 g/mol
Exact Mass1975.58
IUPAC Namemagnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
SMILESCNOC.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(Nc2nc(Cl)ncc2C)c1.COC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.CON(C)C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2ccccc2)nc1Nc1cccc(C(=O)O)c1.Nc1ccccc1.[Br-].[H][C-]=C(C)C.[K+].[Mg+2].[OH-]
InChIInChI=1S/C20H21N5O2.C19H18N4O2.C18H16N4O2.C13H12ClN3O2.C8H9NO2.C6H7N.C5H4Cl2N2.C4H7.C2H7NO.BrH.K.Mg.H2O/c1-14-13-21-20(23-16-9-5-4-6-10-16)24-18(14)22-17-11-7-8-15(12-17)19(26)25(2)27-3;1-13-12-20-19(22-15-8-4-3-5-9-15)23-17(13)21-16-10-6-7-14(11-16)18(24)25-2;1-12-11-19-18(21-14-7-3-2-4-8-14)22-16(12)20-15-9-5-6-13(10-15)17(23)24;1-8-7-15-13(14)17-11(8)16-10-5-3-4-9(6-10)12(18)19-2;1-11-8(10)6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6;1-3-2-8-5(7)9-4(3)6;1-4(2)3;1-3-4-2;;;;/h4-13H,1-3H3,(H2,21,22,23,24);3-12H,1-2H3,(H2,20,21,22,23);2-11H,1H3,(H,23,24)(H2,19,20,21,22);3-7H,1-2H3,(H,15,16,17);2-5H,9H2,1H3;1-5H,7H2;2H,1H3;1H,2-3H3;3H,1-2H3;1H;;;1H2/q;;;;;;;-1;;;+1;+2;/p-2
InChIKeyGGWBMOSRBJUYHZ-UHFFFAOYSA-L
XLogP13.92
TPSA462.15 Ų
H-Bond Donors11
H-Bond Acceptors31
Rotatable Bonds21
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001979.66
LogP ≤ 513.92
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide with MolForge

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Related Compounds

magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;methane;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide
CID 157290126
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]-3-fluorobenzoate;methyl 3-fluoro-4-formylbenzoate;chloride
CID 157575647
magnesium;sodium;aniline;1-(2-anilino-3-pyridinyl)ethanone;carbanide;2-chloro-N-methoxy-N-methylpyridine-3-carboxamide;2-chloropyridine-3-carboxylic acid;1-(2-chloro-3-pyridinyl)ethanone;methanolate;N-methoxymethanamine;methyl 4-[(E)-3-(2-anilino-3-pyridinyl)-3-oxoprop-1-enyl]benzoate;methyl 4-formylbenzoate;chloride
CID 157799302
4,6-dichloropyrimidine;N-methoxy-N-methyl-3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzamide;methyl 3-aminobenzoate;methyl 3-[(6-chloropyrimidin-4-yl)amino]benzoate;methyl 3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoate;3-[[6-(4-phenoxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 157892585
4-anilino-N-[6-(dimethylamino)-3-pyridinyl]-6-(ethylcarbamoylamino)pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-[6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]pyridine-3-carboxamide;4-anilino-6-(ethylcarbamoylamino)-N-(1-methyl-6-oxo-3-pyridinyl)pyridine-3-carboxamide;methyl 3-[[2-(ethylcarbamoylamino)-5-(pyridin-3-ylcarbamoyl)-4-pyridinyl]amino]benzoate
CID 158083973
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate;hydroiodide
CID 158411036
2-hydroxy-1-[4-(pyrimidin-4-ylamino)phenyl]ethanone;N-methyl-4-(pyrimidin-4-ylamino)benzamide;methyl 4-(pyrimidin-4-ylamino)benzoate;4-(pyrimidin-4-ylamino)benzamide;4-(pyrimidin-4-ylamino)benzoic acid
CID 158457087
(4-acetamidophenyl)boronic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]benzoic acid;3-[[4-(4-acetamidophenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide;3-aminobenzoic acid;N-[4-(2-chloropyrimidin-4-yl)phenyl]acetamide;2,4-dichloropyrimidine;N',N'-dimethylethane-1,2-diamine
CID 158886987
2-(N-(2-chlorophenyl)anilino)-N-[7-(hydroxyamino)-7-oxoheptyl]pyrimidine-5-carboxamide;2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylic acid;ethyl 2-(2-chloroanilino)pyrimidine-5-carboxylate;ethyl 2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carboxylate;ethyl 2-chloropyrimidine-5-carboxylate;methane;methyl 7-[[2-(N-(2-chlorophenyl)anilino)pyrimidine-5-carbonyl]amino]heptanoate
CID 158905118
3-[[4-[2-(3-Hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoic acid;methyl 3-[[4-[2-(3-hydroxypropylamino)-4-pyridinyl]pyrimidin-2-yl]amino]benzoate
CID 159157880
2-amino-5-(hydroxymethyl)-1H-pyrimidin-6-one;tert-butyl 3-amino-4-methylbenzoate;tert-butyl 3-[[2-chloro-4-(methylamino)pyrimidin-5-yl]methylamino]-4-methylbenzoate;tert-butyl 3-[(2,4-dichloropyrimidin-5-yl)methylamino]-4-methylbenzoate;tert-butyl 4-methyl-3-nitrobenzoate;bis(2,4-dichloro-5-(chloromethyl)pyrimidine);4-methyl-3-nitrobenzoic acid;2-methylpropan-2-yl 3-amino-4-methylbenzoate
CID 159363221
cyclopropane;(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;ethane;methanamine;methane;1-methoxy-N,N',N'-trimethylmethanediamine;methyl acetate;methyl 3-(diaminomethylideneamino)benzoate;N-methyl-3-[(4-phenylpyrimidin-2-yl)amino]benzamide;methyl 3-[(4-phenylpyrimidin-2-yl)amino]benzoate;1-phenylethanone;3-[(4-phenylpyrimidin-2-yl)amino]benzoic acid;propane
CID 160164816

Frequently Asked Questions

What is the IUPAC name of magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide?
The IUPAC name of magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide (CID 161249220) is magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide.
What is the SMILES notation for magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide?
The canonical SMILES for magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide is CNOC.COC(=O)c1cccc(N)c1.COC(=O)c1cccc(Nc2nc(Cl)ncc2C)c1.COC(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.CON(C)C(=O)c1cccc(Nc2nc(Nc3ccccc3)ncc2C)c1.Cc1cnc(Cl)nc1Cl.Cc1cnc(Nc2ccccc2)nc1Nc1cccc(C(=O)O)c1.Nc1ccccc1.[Br-].[H][C-]=C(C)C.[K+].[Mg+2].[OH-].
What is the InChIKey of magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide?
The InChIKey is GGWBMOSRBJUYHZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21N5O2.C19H18N4O2.C18H16N4O2.C13H12ClN3O2.C8H9NO2.C6H7N.C5H4Cl2N2.C4H7.C2H7NO.BrH.K.Mg.H2O/c1-14-13-21-20(23-16-9-5-4-6-10-16)24-18(14)22-17-11-7-8-15(12-17)19(26)25(2)27-3;1-13-12-20-19(22-15-8-4-3-5-9-15)23-17(13)21-16-10-6-7-14(11-16)18(24)25-2;1-12-11-19-18(21-14-7-3-2-4-8-14)22-16(12)20-15-9-5-6-13(10-15)17(23)24;1-8-7-15-13(14)17-11(8)16-10-5-3-4-9(6-10)12(18)19-2;1-11-8(10)6-3-2-4-7(9)5-6;7-6-4-2-1-3-5-6;1-3-2-8-5(7)9-4(3)6;1-4(2)3;1-3-4-2;;;;/h4-13H,1-3H3,(H2,21,22,23,24);3-12H,1-2H3,(H2,20,21,22,23);2-11H,1H3,(H,23,24)(H2,19,20,21,22);3-7H,1-2H3,(H,15,16,17);2-5H,9H2,1H3;1-5H,7H2;2H,1H3;1H,2-3H3;3H,1-2H3;1H;;;1H2/q;;;;;;;-1;;;+1;+2;/p-2.
What are the key properties of magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide?
magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide has a molecular weight of 1979.66 g/mol, XLogP of 13.92, 21 rotatable bonds, 11 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;potassium;aniline;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoic acid;3-[(2-anilino-5-methylpyrimidin-4-yl)amino]-N-methoxy-N-methylbenzamide;2,4-dichloro-5-methylpyrimidine;N-methoxymethanamine;methyl 3-aminobenzoate;methyl 3-[(2-anilino-5-methylpyrimidin-4-yl)amino]benzoate;methyl 3-[(2-chloro-5-methylpyrimidin-4-yl)amino]benzoate;2-methylprop-1-ene;bromide;hydroxide is sourced from PubChem (CID 161249220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).