dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate

C71H72BrCs2N23O3 — CID 157051353

IUPACdicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate
SMILESC1=NCN=C1.CC(C)(C)n1c(-c2ccccc2-n2nccn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2N2C=CNN2)nc2cc(-c3cnc(N)nc3)ccc21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H24N8.C23H22N8.C21H20BrN5.C3H4N2.CH2O3.2Cs.H/c1-23(2,3)31-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)28-21(31)17-6-4-5-7-19(17)30-11-10-27-29-30;1-23(2,3)30-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)29-21(30)17-6-4-5-7-19(17)31-27-10-11-28-31;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-2-5-3-4-1;2-1-4-3;;;/h4-14,27,29H,1-3H3,(H2,24,25,26);4-14H,1-3H3,(H2,24,25,26);4-12H,1-3H3,(H2,23,24,25);1-2H,3H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyAEMZJFNDQJCGBW-UHFFFAOYSA-M
MW1641.23 g/mol
LogP5.79
Rot. Bonds9

About dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate

dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate (PubChem CID 157051353) has the molecular formula C71H72BrCs2N23O3 and a molecular weight of 1641.23 g/mol. Its IUPAC name is dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate.

Molecular Properties

Compound Namedicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate
PubChem CID157051353
Molecular FormulaC71H72BrCs2N23O3
Molecular Weight1641.23 g/mol
Exact Mass1639.35
IUPAC Namedicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate
SMILESC1=NCN=C1.CC(C)(C)n1c(-c2ccccc2-n2nccn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2N2C=CNN2)nc2cc(-c3cnc(N)nc3)ccc21.O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C23H24N8.C23H22N8.C21H20BrN5.C3H4N2.CH2O3.2Cs.H/c1-23(2,3)31-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)28-21(31)17-6-4-5-7-19(17)30-11-10-27-29-30;1-23(2,3)30-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)29-21(30)17-6-4-5-7-19(17)31-27-10-11-28-31;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-2-5-3-4-1;2-1-4-3;;;/h4-14,27,29H,1-3H3,(H2,24,25,26);4-14H,1-3H3,(H2,24,25,26);4-12H,1-3H3,(H2,23,24,25);1-2H,3H2;1,3H;;;/q;;;;;2*+1;-1/p-1
InChIKeyAEMZJFNDQJCGBW-UHFFFAOYSA-M
XLogP5.79
TPSA340.95 Ų
H-Bond Donors5
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001641.23
LogP ≤ 55.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate with MolForge

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Launch Full Analysis

Related Compounds

5-[5-(2-Aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-6-(1,2,4-triazol-1-yl)pyridine-3-carbonitrile;benzene;tetrakis(1,1'-biphenyl);5-[2-[5-bromo-2-(1,2,4-triazol-1-yl)-3-pyridinyl]-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;methane;palladium
CID 160263398
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
5-bromo-1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1,5-dimethyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 161420298
5-bromo-1-tert-butyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzimidazole;5-bromo-1-tert-butyl-2-[2-(1H-1,2,4-triazol-5-yl)phenyl]benzimidazole;5-[1-tert-butyl-2-[2-(1-methyl-1,2,4-triazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 161886842

Frequently Asked Questions

What is the IUPAC name of dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate?
The IUPAC name of dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate (CID 157051353) is dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate.
What is the SMILES notation for dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate?
The canonical SMILES for dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate is C1=NCN=C1.CC(C)(C)n1c(-c2ccccc2-n2nccn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2N2C=CNN2)nc2cc(-c3cnc(N)nc3)ccc21.O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate?
The InChIKey is AEMZJFNDQJCGBW-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24N8.C23H22N8.C21H20BrN5.C3H4N2.CH2O3.2Cs.H/c1-23(2,3)31-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)28-21(31)17-6-4-5-7-19(17)30-11-10-27-29-30;1-23(2,3)30-20-9-8-15(16-13-25-22(24)26-14-16)12-18(20)29-21(30)17-6-4-5-7-19(17)31-27-10-11-28-31;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-2-5-3-4-1;2-1-4-3;;;/h4-14,27,29H,1-3H3,(H2,24,25,26);4-14H,1-3H3,(H2,24,25,26);4-12H,1-3H3,(H2,23,24,25);1-2H,3H2;1,3H;;;/q;;;;;2*+1;-1/p-1.
What are the key properties of dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate?
dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate has a molecular weight of 1641.23 g/mol, XLogP of 5.79, 9 rotatable bonds, 5 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1,2-dihydrotriazol-3-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(triazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydride;2H-imidazole;oxido formate is sourced from PubChem (CID 157051353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).