acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

C103H127BBr3N25O8 — CID 159015429

IUPACacetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC/C(=N\C(=O)c1ccccc1-c1nc2cc(Br)ccc2n1C(C)(C)C)N(C)C.CC(=O)O.CC(C)(C)n1c(-c2ccccc2C(N)=O)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(C)(OC)N(C)C.Cc1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.NN
InChIInChI=1S/C25H25N7.C22H25BrN4O.C20H20BrN5.C18H18BrN3O.C10H16BN3O2.C6H15NO2.C2H4O2.H4N2/c1-15-11-20(31-30-15)18-7-5-6-8-19(18)23-29-21-12-16(17-13-27-24(26)28-14-17)9-10-22(21)32(23)25(2,3)4;1-14(26(5)6)24-21(28)17-10-8-7-9-16(17)20-25-18-13-15(23)11-12-19(18)27(20)22(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4;1-18(2,3)22-15-9-8-11(19)10-14(15)21-17(22)13-7-5-4-6-12(13)16(20)23;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-6(8-4,9-5)7(2)3;1-2(3)4;1-2/h5-14H,1-4H3,(H,30,31)(H2,26,27,28);7-13H,1-6H3;5-11H,1-4H3,(H,22,24,25);4-10H,1-3H3,(H2,20,23);5-6H,1-4H3,(H2,12,13,14);1-5H3;1H3,(H,3,4);1-2H2/b;24-14+;;;;;;
InChIKeyQLPNZEJJLCGRJM-FAHZCWBDSA-N
MW2093.84 g/mol
LogP19.95
Rot. Bonds13

About acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine

acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (PubChem CID 159015429) has the molecular formula C103H127BBr3N25O8 and a molecular weight of 2093.84 g/mol. Its IUPAC name is acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound Nameacetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
PubChem CID159015429
Molecular FormulaC103H127BBr3N25O8
Molecular Weight2093.84 g/mol
Exact Mass2089.79
IUPAC Nameacetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
SMILESC/C(=N\C(=O)c1ccccc1-c1nc2cc(Br)ccc2n1C(C)(C)C)N(C)C.CC(=O)O.CC(C)(C)n1c(-c2ccccc2C(N)=O)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(C)(OC)N(C)C.Cc1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.NN
InChIInChI=1S/C25H25N7.C22H25BrN4O.C20H20BrN5.C18H18BrN3O.C10H16BN3O2.C6H15NO2.C2H4O2.H4N2/c1-15-11-20(31-30-15)18-7-5-6-8-19(18)23-29-21-12-16(17-13-27-24(26)28-14-17)9-10-22(21)32(23)25(2,3)4;1-14(26(5)6)24-21(28)17-10-8-7-9-16(17)20-25-18-13-15(23)11-12-19(18)27(20)22(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4;1-18(2,3)22-15-9-8-11(19)10-14(15)21-17(22)13-7-5-4-6-12(13)16(20)23;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-6(8-4,9-5)7(2)3;1-2(3)4;1-2/h5-14H,1-4H3,(H,30,31)(H2,26,27,28);7-13H,1-6H3;5-11H,1-4H3,(H,22,24,25);4-10H,1-3H3,(H2,20,23);5-6H,1-4H3,(H2,12,13,14);1-5H3;1H3,(H,3,4);1-2H2/b;24-14+;;;;;;
InChIKeyQLPNZEJJLCGRJM-FAHZCWBDSA-N
XLogP19.95
TPSA450.39 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002093.84
LogP ≤ 519.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine with MolForge

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Related Compounds

acetic acid;4-bromo-1-N-tert-butylbenzene-1,2-diamine;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzonitrile;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-(dimethylaminomethylidene)benzamide;5-bromo-1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylmethanamine;2-formylbenzonitrile;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157451206
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[1-tert-butyl-2-[2-(1H-pyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-(1H-pyrazol-4-yl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
CID 157671163
6-bromo-1H-benzimidazole;2-ethyl-7-fluoro-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-3H-isoindol-1-one;6-(1-methylpyrazol-4-yl)-1H-benzimidazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157718372
5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;iodomethane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 158030178
acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 160500913
5-bromo-1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(2H-tetrazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(2-methyltetrazol-5-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 160953757
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 161447552
6-bromo-1H-benzimidazole;2-ethyl-7-fluoro-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]-3H-isoindol-1-one;methane;6-(1-methylpyrazol-4-yl)-1H-benzimidazole;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 168424637

Frequently Asked Questions

What is the IUPAC name of acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The IUPAC name of acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine (CID 159015429) is acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine.
What is the SMILES notation for acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The canonical SMILES for acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is C/C(=N\C(=O)c1ccccc1-c1nc2cc(Br)ccc2n1C(C)(C)C)N(C)C.CC(=O)O.CC(C)(C)n1c(-c2ccccc2C(N)=O)nc2cc(Br)ccc21.CC1(C)OB(c2cnc(N)nc2)OC1(C)C.COC(C)(OC)N(C)C.Cc1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n[nH]1.Cc1nc(-c2ccccc2-c2nc3cc(Br)ccc3n2C(C)(C)C)n[nH]1.NN.
What is the InChIKey of acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
The InChIKey is QLPNZEJJLCGRJM-FAHZCWBDSA-N. The full InChI is InChI=1S/C25H25N7.C22H25BrN4O.C20H20BrN5.C18H18BrN3O.C10H16BN3O2.C6H15NO2.C2H4O2.H4N2/c1-15-11-20(31-30-15)18-7-5-6-8-19(18)23-29-21-12-16(17-13-27-24(26)28-14-17)9-10-22(21)32(23)25(2,3)4;1-14(26(5)6)24-21(28)17-10-8-7-9-16(17)20-25-18-13-15(23)11-12-19(18)27(20)22(2,3)4;1-12-22-18(25-24-12)14-7-5-6-8-15(14)19-23-16-11-13(21)9-10-17(16)26(19)20(2,3)4;1-18(2,3)22-15-9-8-11(19)10-14(15)21-17(22)13-7-5-4-6-12(13)16(20)23;1-9(2)10(3,4)16-11(15-9)7-5-13-8(12)14-6-7;1-6(8-4,9-5)7(2)3;1-2(3)4;1-2/h5-14H,1-4H3,(H,30,31)(H2,26,27,28);7-13H,1-6H3;5-11H,1-4H3,(H,22,24,25);4-10H,1-3H3,(H2,20,23);5-6H,1-4H3,(H2,12,13,14);1-5H3;1H3,(H,3,4);1-2H2/b;24-14+;;;;;;.
What are the key properties of acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine?
acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine has a molecular weight of 2093.84 g/mol, XLogP of 19.95, 13 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzamide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)-N-[1-(dimethylamino)ethylidene]benzamide;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(5-methyl-1H-pyrazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1,1-dimethoxy-N,N-dimethylethanamine;hydrazine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 159015429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).