magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide

C104H99BBrCl11F5MgN19O15S — CID 160615643

IUPACmagnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.CC(C)(O)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cncnc1N.C[C@H](O)CN.Nc1ncncc1C(=O)O.OB(O)c1cc(Cl)ccc1F.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/2C20H16ClFN4O2.C14H12Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C6H5BClFO2.C6H7N3O2.C5H5N3O2.C3H9NO.CH3.BrH.Mg.H2S/c2*1-11(2)14-9-24-17(13-6-12(21)4-5-16(13)22)7-18(14)26-19-15(20(27)28-3)8-23-10-25-19;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;8-4-1-2-6(9)5(3-4)7(10)11;1-11-6(10)4-2-8-3-9-5(4)7;6-4-3(5(9)10)1-7-2-8-4;1-3(5)2-4;;;;/h2*4-10H,1H2,2-3H3,(H,23,24,25,26);3-7,19H,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;1-3,10-11H;2-3H,1H3,(H2,7,8,9);1-2H,(H,9,10)(H2,6,7,8);3,5H,2,4H2,1H3;1H3;1H;;1H2/q;;;;;;;;;;-1;;+2;/p-1/t;;;;;;;;;3-;;;;/m.........0..../s1
InChIKeyJROXHCYRHAVBKA-XINGGMKTSA-M
MW2487.11 g/mol
LogP20.50
Rot. Bonds20

About magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide

magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide (PubChem CID 160615643) has the molecular formula C104H99BBrCl11F5MgN19O15S and a molecular weight of 2487.11 g/mol. Its IUPAC name is magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide.

Molecular Properties

Compound Namemagnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide
PubChem CID160615643
Molecular FormulaC104H99BBrCl11F5MgN19O15S
Molecular Weight2487.11 g/mol
Exact Mass2479.29
IUPAC Namemagnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide
SMILESC=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.CC(C)(O)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cncnc1N.C[C@H](O)CN.Nc1ncncc1C(=O)O.OB(O)c1cc(Cl)ccc1F.S.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/2C20H16ClFN4O2.C14H12Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C6H5BClFO2.C6H7N3O2.C5H5N3O2.C3H9NO.CH3.BrH.Mg.H2S/c2*1-11(2)14-9-24-17(13-6-12(21)4-5-16(13)22)7-18(14)26-19-15(20(27)28-3)8-23-10-25-19;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;8-4-1-2-6(9)5(3-4)7(10)11;1-11-6(10)4-2-8-3-9-5(4)7;6-4-3(5(9)10)1-7-2-8-4;1-3(5)2-4;;;;/h2*4-10H,1H2,2-3H3,(H,23,24,25,26);3-7,19H,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;1-3,10-11H;2-3H,1H3,(H2,7,8,9);1-2H,(H,9,10)(H2,6,7,8);3,5H,2,4H2,1H3;1H3;1H;;1H2/q;;;;;;;;;;-1;;+2;/p-1/t;;;;;;;;;3-;;;;/m.........0..../s1
InChIKeyJROXHCYRHAVBKA-XINGGMKTSA-M
XLogP20.50
TPSA526.23 Ų
H-Bond Donors11
H-Bond Acceptors33
Rotatable Bonds20
Heavy Atoms158
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002487.11
LogP ≤ 520.50
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide?
The IUPAC name of magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide (CID 160615643) is magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide.
What is the SMILES notation for magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide?
The canonical SMILES for magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide is C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.C=C(C)c1cnc(-c2cc(Cl)ccc2F)cc1Nc1ncncc1C(=O)OC.CC(C)(O)c1cnc(-c2cc(Cl)ccc2F)cc1Cl.CC(C)(O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cncnc1N.C[C@H](O)CN.Nc1ncncc1C(=O)O.OB(O)c1cc(Cl)ccc1F.S.[Br-].[CH3-].[Mg+2].
What is the InChIKey of magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide?
The InChIKey is JROXHCYRHAVBKA-XINGGMKTSA-M. The full InChI is InChI=1S/2C20H16ClFN4O2.C14H12Cl2FNO.C14H10Cl2FN.C8H9Cl2NO.C7H5Cl2NO2.C6H5BClFO2.C6H7N3O2.C5H5N3O2.C3H9NO.CH3.BrH.Mg.H2S/c2*1-11(2)14-9-24-17(13-6-12(21)4-5-16(13)22)7-18(14)26-19-15(20(27)28-3)8-23-10-25-19;1-14(2,19)10-7-18-13(6-11(10)16)9-5-8(15)3-4-12(9)17;1-8(2)11-7-18-14(6-12(11)16)10-5-9(15)3-4-13(10)17;1-8(2,12)5-4-11-7(10)3-6(5)9;1-12-7(11)4-3-10-6(9)2-5(4)8;8-4-1-2-6(9)5(3-4)7(10)11;1-11-6(10)4-2-8-3-9-5(4)7;6-4-3(5(9)10)1-7-2-8-4;1-3(5)2-4;;;;/h2*4-10H,1H2,2-3H3,(H,23,24,25,26);3-7,19H,1-2H3;3-7H,1H2,2H3;3-4,12H,1-2H3;2-3H,1H3;1-3,10-11H;2-3H,1H3,(H2,7,8,9);1-2H,(H,9,10)(H2,6,7,8);3,5H,2,4H2,1H3;1H3;1H;;1H2/q;;;;;;;;;;-1;;+2;/p-1/t;;;;;;;;;3-;;;;/m.........0..../s1.
What are the key properties of magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide?
magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide has a molecular weight of 2487.11 g/mol, XLogP of 20.50, 20 rotatable bonds, 11 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium;(2S)-1-aminopropan-2-ol;4-aminopyrimidine-5-carboxylic acid;carbanide;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-3-pyridinyl]propan-2-ol;(5-chloro-2-fluorophenyl)boronic acid;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-aminopyrimidine-5-carboxylate;bis(methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyrimidine-5-carboxylate);methyl 4,6-dichloropyridine-3-carboxylate;sulfane;bromide is sourced from PubChem (CID 160615643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).