sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate

C108H111F6N25NaO15- — CID 161263430

About sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate

sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate (PubChem CID 161263430) has the molecular formula C108H111F6N25NaO15- and a molecular weight of 2136.21 g/mol. Its IUPAC name is sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate.

Molecular Properties

• Compound Name: sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate
• PubChem CID: 161263430
• Molecular Formula: C108H111F6N25NaO15-
• Molecular Weight: 2136.21 g/mol
• Exact Mass: 2134.85
• IUPAC Name: sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate
• SMILES: CCO.CCOC(=O)c1ccc(C)c(N)c1.CCOC(=O)c1ccc(C)c(N=C(N)N)c1.CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.CN(C)/C=C/C(=O)c1cccnc1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=[N+]([O-])[O-].[Na+].[OH-]
• InChI: InChI=1S/C28H22F3N7O.C19H18N4O2.C17H14N4O2.C11H10F3N3.C11H15N3O2.C10H12N2O.C10H13NO2.C2H6O.NO3.Na.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-3-13-10(12)8-5-4-7(2)9(11)6-8;1-2-3;2-1(3)4;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12H,3H2,1-2H3,(H,21,22,23);2-10H,1H3,(H,22,23)(H,19,20,21);2-6H,15H2,1H3;4-6H,3H2,1-2H3,(H4,12,13,14);3-8H,1-2H3;4-6H,3,11H2,1-2H3;3H,2H2,1H3;;;1H2/q;;;;;;;;-1;+1;/p-1/b;;;;;7-5+
• InChIKey: MTWDVTCQXOEESA-FMJQDKCUSA-M
• XLogP: 16.95
• TPSA: 599.11 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 35
• Rotatable Bonds: 24
• Heavy Atoms: 155
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2136.21
LogP ≤ 5	16.95
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate?

The IUPAC name of sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate (CID 161263430) is sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate.

What is the SMILES notation for sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate?

The canonical SMILES for sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate is CCO.CCOC(=O)c1ccc(C)c(N)c1.CCOC(=O)c1ccc(C)c(N=C(N)N)c1.CCOC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1.CN(C)/C=C/C(=O)c1cccnc1.Cc1ccc(C(=O)O)cc1Nc1nccc(-c2cccnc2)n1.Cc1cn(-c2cc(N)cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5cccnc5)n4)c3)cc(C(F)(F)F)c2)cn1.O=[N+]([O-])[O-].[Na+].[OH-].

What is the InChIKey of sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate?

The InChIKey is MTWDVTCQXOEESA-FMJQDKCUSA-M. The full InChI is InChI=1S/C28H22F3N7O.C19H18N4O2.C17H14N4O2.C11H10F3N3.C11H15N3O2.C10H12N2O.C10H13NO2.C2H6O.NO3.Na.H2O/c1-17-5-6-19(10-25(17)37-27-33-9-7-24(36-27)20-4-3-8-32-14-20)26(39)35-22-11-21(28(29,30)31)12-23(13-22)38-15-18(2)34-16-38;1-3-25-18(24)14-7-6-13(2)17(11-14)23-19-21-10-8-16(22-19)15-5-4-9-20-12-15;1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13;1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10;1-3-16-10(15)8-5-4-7(2)9(6-8)14-11(12)13;1-12(2)7-5-10(13)9-4-3-6-11-8-9;1-3-13-10(12)8-5-4-7(2)9(11)6-8;1-2-3;2-1(3)4;;/h3-16H,1-2H3,(H,35,39)(H,33,36,37);4-12H,3H2,1-2H3,(H,21,22,23);2-10H,1H3,(H,22,23)(H,19,20,21);2-6H,15H2,1H3;4-6H,3H2,1-2H3,(H4,12,13,14);3-8H,1-2H3;4-6H,3,11H2,1-2H3;3H,2H2,1H3;;;1H2/q;;;;;;;;-1;+1;/p-1/b;;;;;7-5+;;;;;.

What are the key properties of sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate?

sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate has a molecular weight of 2136.21 g/mol, XLogP of 16.95, 24 rotatable bonds, 10 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(E)-3-(dimethylamino)-1-pyridin-3-ylprop-2-en-1-one;ethanol;ethyl 3-amino-4-methylbenzoate;ethyl 3-(diaminomethylideneamino)-4-methylbenzoate;ethyl 4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoate;3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)aniline;4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid;hydroxide;nitrate is sourced from PubChem (CID 161263430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).