1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine

C149H176BBr4ClIN43O24 — CID 159748069

About 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine

1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine (PubChem CID 159748069) has the molecular formula C149H176BBr4ClIN43O24 and a molecular weight of 3446.11 g/mol. Its IUPAC name is 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 159748069
• Molecular Formula: C149H176BBr4ClIN43O24
• Molecular Weight: 3446.11 g/mol
• Exact Mass: 3439.94
• IUPAC Name: 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine
• SMILES: Brc1cn2ccnc2c(Br)n1.C.C.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CI.CN(CCN(C)c1ncc(C(=O)O)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.COC(=O)c1ccc(N(C)CCCN(C)c2ccc(Nc3nc(Br)cn4ccnc34)cc2)cc1.COC(=O)c1cnc(Cl)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc(N)cc2)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc([N+](=O)[O-])cc2)nc1.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cc2)nc1.NCCN.NCCNc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1
• InChI: InChI=1S/C29H27N9O2.C25H27BrN6O2.C18H25BN2O4.C16H19N5O4.C16H21N5O2.C14H15N5O4.C8H11N3O2.C6H3Br2N3.C6H4BrNO2.C6H5ClN2O2.C2H8N2.CH3I.2CH4/c1-36(11-12-37(2)29-32-16-22(17-33-29)28(39)40)24-7-5-23(6-8-24)34-26-27-31-9-10-38(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19;1-30(20-9-5-18(6-10-20)25(33)34-3)14-4-15-31(2)21-11-7-19(8-12-21)28-23-24-27-13-16-32(24)17-22(26)29-23;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-19(13-4-6-14(7-5-13)21(23)24)8-9-20(2)16-17-10-12(11-18-16)15(22)25-3;1-20(14-6-4-13(17)5-7-14)8-9-21(2)16-18-10-12(11-19-16)15(22)23-3;1-23-13(20)10-8-17-14(18-9-10)16-7-6-15-11-2-4-12(5-3-11)19(21)22;9-5-6-10-7-1-3-8(4-2-7)11(12)13;7-4-3-11-2-1-9-6(11)5(8)10-4;7-5-1-3-6(4-2-5)8(9)10;1-11-5(10)4-2-8-6(7)9-3-4;3-1-2-4;1-2;;/h3-10,13-14,16-18H,11-12,15H2,1-2H3,(H,34,35)(H,39,40);5-13,16-17H,4,14-15H2,1-3H3,(H,28,29);8-11H,1-7H3;4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9,17H2,1-3H3;2-5,8-9,15H,6-7H2,1H3,(H,16,17,18);1-4,10H,5-6,9H2;1-3H;1-4H;2-3H,1H3;1-4H2;1H3;2*1H4
• InChIKey: NDHNDNWUGOOFDC-UHFFFAOYSA-N
• XLogP: 24.81
• TPSA: 825.92 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 62
• Rotatable Bonds: 46
• Heavy Atoms: 223
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3446.11
LogP ≤ 5	24.81
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	62

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine (CID 159748069) is 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine is Brc1cn2ccnc2c(Br)n1.C.C.CC(C)(C)OC(=O)n1ncc2ccc(B3OC(C)(C)C(C)(C)O3)cc21.CI.CN(CCN(C)c1ncc(C(=O)O)cn1)c1ccc(Nc2nc(-c3ccc4c(c3)CN=C4)cn3ccnc23)cc1.COC(=O)c1ccc(N(C)CCCN(C)c2ccc(Nc3nc(Br)cn4ccnc34)cc2)cc1.COC(=O)c1cnc(Cl)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc(N)cc2)nc1.COC(=O)c1cnc(N(C)CCN(C)c2ccc([N+](=O)[O-])cc2)nc1.COC(=O)c1cnc(NCCNc2ccc([N+](=O)[O-])cc2)nc1.NCCN.NCCNc1ccc([N+](=O)[O-])cc1.O=[N+]([O-])c1ccc(Br)cc1.

What is the InChIKey of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is NDHNDNWUGOOFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N9O2.C25H27BrN6O2.C18H25BN2O4.C16H19N5O4.C16H21N5O2.C14H15N5O4.C8H11N3O2.C6H3Br2N3.C6H4BrNO2.C6H5ClN2O2.C2H8N2.CH3I.2CH4/c1-36(11-12-37(2)29-32-16-22(17-33-29)28(39)40)24-7-5-23(6-8-24)34-26-27-31-9-10-38(27)18-25(35-26)19-3-4-20-14-30-15-21(20)13-19;1-30(20-9-5-18(6-10-20)25(33)34-3)14-4-15-31(2)21-11-7-19(8-12-21)28-23-24-27-13-16-32(24)17-22(26)29-23;1-16(2,3)23-15(22)21-14-10-13(9-8-12(14)11-20-21)19-24-17(4,5)18(6,7)25-19;1-19(13-4-6-14(7-5-13)21(23)24)8-9-20(2)16-17-10-12(11-18-16)15(22)25-3;1-20(14-6-4-13(17)5-7-14)8-9-21(2)16-18-10-12(11-19-16)15(22)23-3;1-23-13(20)10-8-17-14(18-9-10)16-7-6-15-11-2-4-12(5-3-11)19(21)22;9-5-6-10-7-1-3-8(4-2-7)11(12)13;7-4-3-11-2-1-9-6(11)5(8)10-4;7-5-1-3-6(4-2-5)8(9)10;1-11-5(10)4-2-8-6(7)9-3-4;3-1-2-4;1-2;;/h3-10,13-14,16-18H,11-12,15H2,1-2H3,(H,34,35)(H,39,40);5-13,16-17H,4,14-15H2,1-3H3,(H,28,29);8-11H,1-7H3;4-7,10-11H,8-9H2,1-3H3;4-7,10-11H,8-9,17H2,1-3H3;2-5,8-9,15H,6-7H2,1H3,(H,16,17,18);1-4,10H,5-6,9H2;1-3H;1-4H;2-3H,1H3;1-4H2;1H3;2*1H4.

What are the key properties of 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine?

1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 3446.11 g/mol, XLogP of 24.81, 46 rotatable bonds, 10 hydrogen bond donors, and 62 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromo-4-nitrobenzene;tert-butyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole-1-carboxylate;6,8-dibromoimidazo[1,2-a]pyrazine;ethane-1,2-diamine;iodomethane;2-[2-[4-[[6-(3H-isoindol-5-yl)imidazo[1,2-a]pyrazin-8-yl]amino]-N-methylanilino]ethyl-methylamino]pyrimidine-5-carboxylic acid;methane;methyl 2-[2-(4-amino-N-methylanilino)ethyl-methylamino]pyrimidine-5-carboxylate;methyl 4-[3-[4-[(6-bromoimidazo[1,2-a]pyrazin-8-yl)amino]-N-methylanilino]propyl-methylamino]benzoate;methyl 2-chloropyrimidine-5-carboxylate;methyl 2-[methyl-[2-(N-methyl-4-nitroanilino)ethyl]amino]pyrimidine-5-carboxylate;methyl 2-[2-(4-nitroanilino)ethylamino]pyrimidine-5-carboxylate;N'-(4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 159748069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).