5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one

C78H74Br3N17O7 — CID 161201396

IUPAC5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C23H21N7O2.C19H17BrN4O2.C18H19BrN4O.C18H17BrN2O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20;1-19(2,3)24-15-9-8-11(20)10-14(15)21-16(24)12-6-4-5-7-13(12)17-22-23-18(25)26-17;1-18(2,3)23-15-9-8-11(19)10-14(15)21-16(23)12-6-4-5-7-13(12)17(24)22-20;1-18(2,3)21-15-9-8-11(19)10-14(15)20-16(21)12-6-4-5-7-13(12)17(22)23/h4-12H,1-3H3,(H,29,31)(H2,24,25,26);4-10H,1-3H3,(H,23,25);4-10H,20H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,22,23)
InChIKeyUVAHBMZFWZXFMM-UHFFFAOYSA-N
MW1601.27 g/mol
LogP17.15
Rot. Bonds9

About 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one

5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 161201396) has the molecular formula C78H74Br3N17O7 and a molecular weight of 1601.27 g/mol. Its IUPAC name is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID161201396
Molecular FormulaC78H74Br3N17O7
Molecular Weight1601.27 g/mol
Exact Mass1597.35
IUPAC Name5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one
SMILESCC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)O)nc2cc(Br)ccc21
InChIInChI=1S/C23H21N7O2.C19H17BrN4O2.C18H19BrN4O.C18H17BrN2O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20;1-19(2,3)24-15-9-8-11(20)10-14(15)21-16(24)12-6-4-5-7-13(12)17-22-23-18(25)26-17;1-18(2,3)23-15-9-8-11(19)10-14(15)21-16(23)12-6-4-5-7-13(12)17(24)22-20;1-18(2,3)21-15-9-8-11(19)10-14(15)20-16(21)12-6-4-5-7-13(12)17(22)23/h4-12H,1-3H3,(H,29,31)(H2,24,25,26);4-10H,1-3H3,(H,23,25);4-10H,20H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,22,23)
InChIKeyUVAHBMZFWZXFMM-UHFFFAOYSA-N
XLogP17.15
TPSA333.28 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds9
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001601.27
LogP ≤ 517.15
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Related Compounds

2-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate
CID 157480830
4-bromo-5-methylbenzene-1,2-diamine;3-[(1,6-dimethyl-5-pyridin-3-ylbenzimidazol-2-yl)methyl]-N-hydroxybenzamide;methyl 3-[(5-bromo-1,6-dimethylbenzimidazol-2-yl)methyl]benzoate;methyl 3-[(6-bromo-5-methyl-3H-indol-2-yl)methyl]benzoate;methyl 3-[(1,6-dimethyl-5-pyridin-3-ylbenzimidazol-2-yl)methyl]benzoate
CID 160206957
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
2-[3-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;2-[3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)phenyl]propan-2-ol;methyl 3-(5-bromo-1-tert-butylbenzimidazol-2-yl)-4-(1,2,4-triazol-1-yl)benzoate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 161495724
5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3-methyl-1,3,4-oxadiazol-2-one;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3-methyl-1,3,4-oxadiazol-2-one;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 162263281

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one (CID 161201396) is 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one is CC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2-c2n[nH]c(=O)o2)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(Br)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)O)nc2cc(Br)ccc21.
What is the InChIKey of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is UVAHBMZFWZXFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N7O2.C19H17BrN4O2.C18H19BrN4O.C18H17BrN2O2/c1-23(2,3)30-18-9-8-13(14-11-25-21(24)26-12-14)10-17(18)27-19(30)15-6-4-5-7-16(15)20-28-29-22(31)32-20;1-19(2,3)24-15-9-8-11(20)10-14(15)21-16(24)12-6-4-5-7-13(12)17-22-23-18(25)26-17;1-18(2,3)23-15-9-8-11(19)10-14(15)21-16(23)12-6-4-5-7-13(12)17(24)22-20;1-18(2,3)21-15-9-8-11(19)10-14(15)20-16(21)12-6-4-5-7-13(12)17(22)23/h4-12H,1-3H3,(H,29,31)(H2,24,25,26);4-10H,1-3H3,(H,23,25);4-10H,20H2,1-3H3,(H,22,24);4-10H,1-3H3,(H,22,23).
What are the key properties of 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one?
5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 1601.27 g/mol, XLogP of 17.15, 9 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 161201396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).