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

C21H18BrN5O2 — CID 10217017

IUPAC4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
InChIKeyXLZSBGWFJTXBDS-UHFFFAOYSA-N
MW452.31 g/mol
LogP4.63
Rot. Bonds5

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

4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (PubChem CID 10217017) has the molecular formula C21H18BrN5O2 and a molecular weight of 452.31 g/mol. Its IUPAC name is 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
PubChem CID10217017
Molecular FormulaC21H18BrN5O2
Molecular Weight452.31 g/mol
Exact Mass451.06
IUPAC Name4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26)
InChIKeyXLZSBGWFJTXBDS-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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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide (CID 10217017) is 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.
What is the InChIKey of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
The InChIKey is XLZSBGWFJTXBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN5O2/c1-23-20(28)18-12-16(9-10-24-18)29-15-7-8-19-17(11-15)26-21(27(19)2)25-14-5-3-13(22)4-6-14/h3-12H,1-2H3,(H,23,28)(H,25,26).
What are the key properties of 4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide?
4-[2-(4-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-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 10217017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).