methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate

C21H17BrN4O3 — CID 22040538

IUPACmethyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)c1
InChIInChI=1S/C21H17BrN4O3/c1-26-19-8-7-16(29-17-9-13(11-23-12-17)20(27)28-2)10-18(19)25-21(26)24-15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,24,25)
InChIKeyGJRJCCXZJMFAIX-UHFFFAOYSA-N
MW453.30 g/mol
LogP5.05
Rot. Bonds5

About methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate

methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate (PubChem CID 22040538) has the molecular formula C21H17BrN4O3 and a molecular weight of 453.30 g/mol. Its IUPAC name is methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate
PubChem CID22040538
Molecular FormulaC21H17BrN4O3
Molecular Weight453.30 g/mol
Exact Mass452.05
IUPAC Namemethyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate
SMILESCOC(=O)c1cncc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)c1
InChIInChI=1S/C21H17BrN4O3/c1-26-19-8-7-16(29-17-9-13(11-23-12-17)20(27)28-2)10-18(19)25-21(26)24-15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,24,25)
InChIKeyGJRJCCXZJMFAIX-UHFFFAOYSA-N
XLogP5.05
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.30
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate?
The IUPAC name of methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate (CID 22040538) is methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate?
The canonical SMILES for methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate is COC(=O)c1cncc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)c1.
What is the InChIKey of methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate?
The InChIKey is GJRJCCXZJMFAIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrN4O3/c1-26-19-8-7-16(29-17-9-13(11-23-12-17)20(27)28-2)10-18(19)25-21(26)24-15-5-3-14(22)4-6-15/h3-12H,1-2H3,(H,24,25).
What are the key properties of methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate?
methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate has a molecular weight of 453.30 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxypyridine-3-carboxylate is sourced from PubChem (CID 22040538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).