magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride

C96H116BrCl4F10MgN27O16 — CID 158542726

About magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride

magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride (PubChem CID 158542726) has the molecular formula C96H116BrCl4F10MgN27O16 and a molecular weight of 2340.16 g/mol. Its IUPAC name is magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride.

Molecular Properties

• Compound Name: magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride
• PubChem CID: 158542726
• Molecular Formula: C96H116BrCl4F10MgN27O16
• Molecular Weight: 2340.16 g/mol
• Exact Mass: 2335.67
• IUPAC Name: magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride
• SMILES: C1CCOC1.CC(C)(O)c1cc(F)c(F)cc1N.CC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Cl)n1.CN(C)[C@@H]1CCCNC1.COC(=O)c1cc(F)c(F)cc1N.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccccc2C(C)(C)O)n1.Cl.Clc1ncnc(Cl)n1.[Br-].[CH3-].[Mg+2]
• InChI: InChI=1S/C26H34N8O4.C19H17F3N6O4.C12H11ClF2N4O.C9H11F2NO.C8H7F2NO2.C7H7FN2O3.C7H16N2.C4H8O.C3HCl2N3.CH3.BrH.ClH.Mg/c1-26(2,35)18-10-6-7-11-19(18)29-24-27-16-28-25(31-24)30-20-13-22(34(36)37)21(14-23(20)38-5)33-12-8-9-17(15-33)32(3)4;1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-12(2,20)6-3-7(14)8(15)4-9(6)18-11-17-5-16-10(13)19-11;1-9(2,13)5-3-6(10)7(11)4-8(5)12;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9(2)7-4-3-5-8-6-7;1-2-4-5-3-1;4-2-6-1-7-3(5)8-2;;;;/h6-7,10-11,13-14,16-17,35H,8-9,12,15H2,1-5H3,(H2,27,28,29,30,31);4-8,29H,1-3H3,(H2,23,24,25,26,27);3-5,20H,1-2H3,(H,16,17,18,19);3-4,13H,12H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;7-8H,3-6H2,1-2H3;1-4H2;1H;1H3;2*1H;/q;;;;;;;;;-1;;;+2/p-1/t17-;;;;;;7-;;;;;;/m1.....1....../s1
• InChIKey: DBMZUAWNPSVBPO-CHYVPSBPSA-M
• XLogP: 14.93
• TPSA: 588.20 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2340.16
LogP ≤ 5	14.93
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	40

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'}

Frequently Asked Questions

What is the IUPAC name of magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride?

The IUPAC name of magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride (CID 158542726) is magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride.

What is the SMILES notation for magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride?

The canonical SMILES for magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride is C1CCOC1.CC(C)(O)c1cc(F)c(F)cc1N.CC(C)(O)c1cc(F)c(F)cc1Nc1ncnc(Cl)n1.CN(C)[C@@H]1CCCNC1.COC(=O)c1cc(F)c(F)cc1N.COc1cc(F)c([N+](=O)[O-])cc1N.COc1cc(F)c([N+](=O)[O-])cc1Nc1ncnc(Nc2cc(F)c(F)cc2C(C)(C)O)n1.COc1cc(N2CCC[C@@H](N(C)C)C2)c([N+](=O)[O-])cc1Nc1ncnc(Nc2ccccc2C(C)(C)O)n1.Cl.Clc1ncnc(Cl)n1.[Br-].[CH3-].[Mg+2].

What is the InChIKey of magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride?

The InChIKey is DBMZUAWNPSVBPO-CHYVPSBPSA-M. The full InChI is InChI=1S/C26H34N8O4.C19H17F3N6O4.C12H11ClF2N4O.C9H11F2NO.C8H7F2NO2.C7H7FN2O3.C7H16N2.C4H8O.C3HCl2N3.CH3.BrH.ClH.Mg/c1-26(2,35)18-10-6-7-11-19(18)29-24-27-16-28-25(31-24)30-20-13-22(34(36)37)21(14-23(20)38-5)33-12-8-9-17(15-33)32(3)4;1-19(2,29)9-4-10(20)11(21)5-13(9)25-17-23-8-24-18(27-17)26-14-7-15(28(30)31)12(22)6-16(14)32-3;1-12(2,20)6-3-7(14)8(15)4-9(6)18-11-17-5-16-10(13)19-11;1-9(2,13)5-3-6(10)7(11)4-8(5)12;1-13-8(12)4-2-5(9)6(10)3-7(4)11;1-13-7-2-4(8)6(10(11)12)3-5(7)9;1-9(2)7-4-3-5-8-6-7;1-2-4-5-3-1;4-2-6-1-7-3(5)8-2;;;;/h6-7,10-11,13-14,16-17,35H,8-9,12,15H2,1-5H3,(H2,27,28,29,30,31);4-8,29H,1-3H3,(H2,23,24,25,26,27);3-5,20H,1-2H3,(H,16,17,18,19);3-4,13H,12H2,1-2H3;2-3H,11H2,1H3;2-3H,9H2,1H3;7-8H,3-6H2,1-2H3;1-4H2;1H;1H3;2*1H;/q;;;;;;;;;-1;;;+2/p-1/t17-;;;;;;7-;;;;;;/m1.....1....../s1.

What are the key properties of magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride?

magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride has a molecular weight of 2340.16 g/mol, XLogP of 14.93, 24 rotatable bonds, 13 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for magnesium;2-(2-amino-4,5-difluorophenyl)propan-2-ol;carbanide;2-[2-[(4-chloro-1,3,5-triazin-2-yl)amino]-4,5-difluorophenyl]propan-2-ol;2,4-dichloro-1,3,5-triazine;2-[4,5-difluoro-2-[[4-(4-fluoro-2-methoxy-5-nitroanilino)-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;2-[2-[[4-[4-[(3R)-3-(dimethylamino)piperidin-1-yl]-2-methoxy-5-nitroanilino]-1,3,5-triazin-2-yl]amino]phenyl]propan-2-ol;(3R)-N,N-dimethylpiperidin-3-amine;4-fluoro-2-methoxy-5-nitroaniline;methyl 2-amino-4,5-difluorobenzoate;oxolane;bromide;hydrochloride is sourced from PubChem (CID 158542726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).