4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

C21H18BrN5O2 — CID 21037180

IUPAC4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1
InChIInChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(8-9-24-18)29-15-6-7-19-17(11-15)26-21(27(19)2)25-14-5-3-4-13(22)10-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
InChIKeyQAJOXJZSGDUPMT-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.63
Rot. Bonds5

About 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide

4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 21037180) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID21037180
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Name4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1
InChIInChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(8-9-24-18)29-15-6-7-19-17(11-15)26-21(27(19)2)25-14-5-3-4-13(22)10-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
InChIKeyQAJOXJZSGDUPMT-UHFFFAOYSA-N
XLogP4.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.31
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-({2-[(4-bromophenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 10217017
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 22040598
4-{[2-({4-chloro-3-[(4-methylpiperazin-1-yl)methyl]phenyl}amino)-1-methyl-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11156649
4-{[2-({3-[2-(dimethylamino)ethoxy]-4-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}-N-methylpyridine-2-carboxamide
CID 11489166
4-({2-[(4-bromophenyl)(ethyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037208
4-({2-[(4-tert-butylphenyl)(methyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 21037364
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)-N,N-dimethylpyridine-2-carboxamide
CID 22040403
4-({2-[(3-bromophenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040410
4-({2-[(4-bromophenyl)amino]-1-methyl-1H-1,3-benzodiazol-5-yl}oxy)-N-(2-hydroxyethyl)pyridine-2-carboxamide
CID 22040625
N-methyl-4-[(2-{[4-(trifluoromethyl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
CID 22040627
4-({2-[(4-bromophenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040647
4-({2-[(4-tert-butylphenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)-N-methylpyridine-2-carboxamide
CID 22040656

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 21037180) is 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2cccc(Br)c2)n3C)ccn1.
What is the InChIKey of 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is QAJOXJZSGDUPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(8-9-24-18)29-15-6-7-19-17(11-15)26-21(27(19)2)25-14-5-3-4-13(22)10-14/h3-12H,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide has a molecular weight of 452.31 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 21037180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).