4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one

C76H83BBr3Cl3IN17O8 — CID 159514181

IUPAC4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one
SMILESClc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1c(=O)n(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc21.Cn1c(=O)n(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1c(=O)n(C)c2cc(Br)ccc21.Nc1ccc(Br)cc1N.O=C1Cc2ccc(Br)cc2N1.[2H]CI
InChIInChI=1S/C23H23ClN6O2.C15H21BN2O3.C14H14Cl2N4O.C9H9BrN2O.C8H6BrNO.C6H7BrN2.CH3I/c1-28-19-8-3-15(13-20(19)29(2)23(28)31)18-14-21(25-17-6-4-16(24)5-7-17)27-22(26-18)30-9-11-32-12-10-30;1-14(2)15(3,4)21-16(20-14)10-7-8-11-12(9-10)18(6)13(19)17(11)5;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13;9-6-2-1-5-3-8(11)10-7(5)4-6;7-4-1-2-5(8)6(9)3-4;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27);7-9H,1-6H3;1-4,9H,5-8H2,(H,17,18,19);3-5H,1-2H3;1-2,4H,3H2,(H,10,11);1-3H,8-9H2;1H3/i;;;;;;1D
InChIKeyMAYWJKMENPDJAJ-YHUGICHZSA-N
MW1847.40 g/mol
LogP14.36
Rot. Bonds8

About 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one

4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one (PubChem CID 159514181) has the molecular formula C76H83BBr3Cl3IN17O8 and a molecular weight of 1847.40 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one.

Molecular Properties

Compound Name4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one
PubChem CID159514181
Molecular FormulaC76H83BBr3Cl3IN17O8
Molecular Weight1847.40 g/mol
Exact Mass1842.24
IUPAC Name4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one
SMILESClc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1c(=O)n(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc21.Cn1c(=O)n(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1c(=O)n(C)c2cc(Br)ccc21.Nc1ccc(Br)cc1N.O=C1Cc2ccc(Br)cc2N1.[2H]CI
InChIInChI=1S/C23H23ClN6O2.C15H21BN2O3.C14H14Cl2N4O.C9H9BrN2O.C8H6BrNO.C6H7BrN2.CH3I/c1-28-19-8-3-15(13-20(19)29(2)23(28)31)18-14-21(25-17-6-4-16(24)5-7-17)27-22(26-18)30-9-11-32-12-10-30;1-14(2)15(3,4)21-16(20-14)10-7-8-11-12(9-10)18(6)13(19)17(11)5;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13;9-6-2-1-5-3-8(11)10-7(5)4-6;7-4-1-2-5(8)6(9)3-4;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27);7-9H,1-6H3;1-4,9H,5-8H2,(H,17,18,19);3-5H,1-2H3;1-2,4H,3H2,(H,10,11);1-3H,8-9H2;1H3/i;;;;;;1D
InChIKeyMAYWJKMENPDJAJ-YHUGICHZSA-N
XLogP14.36
TPSA280.95 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds8
Heavy Atoms109
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001847.40
LogP ≤ 514.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one with MolForge

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Related Compounds

6-bromo-2-(2-methoxyethyl)-1-methylindole;4-bromo-2-N-methylbenzene-1,2-diamine;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[2-(2-methoxyethyl)-3-methylbenzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine;2-(2-methoxyethyl)-1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole;3-methoxypropanoyl chloride
CID 157383513
6-bromo-2-(3-chloropropyl)-1-methylbenzimidazole;4-bromo-2-N-methylbenzene-1,2-diamine;4-[3-(6-bromo-1-methylbenzimidazol-2-yl)propyl]morpholine;4-chlorobutanoyl chloride;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;N-(4-chlorophenyl)-6-[3-methyl-2-(3-morpholin-4-ylpropyl)benzimidazol-5-yl]-2-morpholin-4-ylpyrimidin-4-amine;4-[3-[1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-yl]propyl]morpholine;morpholine
CID 160362826
4-bromo-1-fluoro-2-nitrobenzene;5-bromo-3-methyl-1-(2-morpholin-4-ylethyl)benzimidazol-2-one;4-bromo-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine;6-bromo-3-(2-morpholin-4-ylethyl)-1H-benzimidazol-2-one;4-bromo-N-(2-morpholin-4-ylethyl)-2-nitroaniline;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-3-methyl-1-(2-morpholin-4-ylethyl)benzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;dioxoplatinum;3-methyl-1-(2-morpholin-4-ylethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one;2-morpholin-4-ylethanamine
CID 160478295
4-bromo-2-fluoro-1-nitrobenzene;4-bromo-2-N-methylbenzene-1,2-diamine;6-bromo-1-methyl-3H-indol-2-one;5-bromo-N-methyl-2-nitroaniline;6-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1-methyl-3H-indol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;methanamine;1-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-indol-2-one
CID 162027931

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one?
The IUPAC name of 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one (CID 159514181) is 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one.
What is the SMILES notation for 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one?
The canonical SMILES for 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one is Clc1ccc(Nc2cc(Cl)nc(N3CCOCC3)n2)cc1.Cn1c(=O)n(C)c2cc(-c3cc(Nc4ccc(Cl)cc4)nc(N4CCOCC4)n3)ccc21.Cn1c(=O)n(C)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.Cn1c(=O)n(C)c2cc(Br)ccc21.Nc1ccc(Br)cc1N.O=C1Cc2ccc(Br)cc2N1.[2H]CI.
What is the InChIKey of 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one?
The InChIKey is MAYWJKMENPDJAJ-YHUGICHZSA-N. The full InChI is InChI=1S/C23H23ClN6O2.C15H21BN2O3.C14H14Cl2N4O.C9H9BrN2O.C8H6BrNO.C6H7BrN2.CH3I/c1-28-19-8-3-15(13-20(19)29(2)23(28)31)18-14-21(25-17-6-4-16(24)5-7-17)27-22(26-18)30-9-11-32-12-10-30;1-14(2)15(3,4)21-16(20-14)10-7-8-11-12(9-10)18(6)13(19)17(11)5;15-10-1-3-11(4-2-10)17-13-9-12(16)18-14(19-13)20-5-7-21-8-6-20;1-11-7-4-3-6(10)5-8(7)12(2)9(11)13;9-6-2-1-5-3-8(11)10-7(5)4-6;7-4-1-2-5(8)6(9)3-4;1-2/h3-8,13-14H,9-12H2,1-2H3,(H,25,26,27);7-9H,1-6H3;1-4,9H,5-8H2,(H,17,18,19);3-5H,1-2H3;1-2,4H,3H2,(H,10,11);1-3H,8-9H2;1H3/i;;;;;;1D.
What are the key properties of 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one?
4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one has a molecular weight of 1847.40 g/mol, XLogP of 14.36, 8 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzene-1,2-diamine;6-bromo-1,3-dihydroindol-2-one;5-bromo-1,3-dimethylbenzimidazol-2-one;5-[6-(4-chloroanilino)-2-morpholin-4-ylpyrimidin-4-yl]-1,3-dimethylbenzimidazol-2-one;6-chloro-N-(4-chlorophenyl)-2-morpholin-4-ylpyrimidin-4-amine;deuterio(iodo)methane;1,3-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazol-2-one is sourced from PubChem (CID 159514181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).