methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate

C22H20BrN5O3 — CID 21037312

IUPACmethyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C22H20BrN5O3/c1-28-20-8-7-17(31-18-9-10-24-16(11-18)13-25-22(29)30-2)12-19(20)27-21(28)26-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyJDWNTMDALQNLST-UHFFFAOYSA-N
MW482.34 g/mol
LogP5.12
Rot. Bonds6

About methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate

methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate (PubChem CID 21037312) has the molecular formula C22H20BrN5O3 and a molecular weight of 482.34 g/mol. Its IUPAC name is methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate.

Molecular Properties

Compound Namemethyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
PubChem CID21037312
Molecular FormulaC22H20BrN5O3
Molecular Weight482.34 g/mol
Exact Mass481.07
IUPAC Namemethyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate
SMILESCOC(=O)NCc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1
InChIInChI=1S/C22H20BrN5O3/c1-28-20-8-7-17(31-18-9-10-24-16(11-18)13-25-22(29)30-2)12-19(20)27-21(28)26-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,25,29)(H,26,27)
InChIKeyJDWNTMDALQNLST-UHFFFAOYSA-N
XLogP5.12
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.34
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate?
The IUPAC name of methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate (CID 21037312) is methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate.
What is the SMILES notation for methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate?
The canonical SMILES for methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate is COC(=O)NCc1cc(Oc2ccc3c(c2)nc(Nc2ccc(Br)cc2)n3C)ccn1.
What is the InChIKey of methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate?
The InChIKey is JDWNTMDALQNLST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3/c1-28-20-8-7-17(31-18-9-10-24-16(11-18)13-25-22(29)30-2)12-19(20)27-21(28)26-15-5-3-14(23)4-6-15/h3-12H,13H2,1-2H3,(H,25,29)(H,26,27).
What are the key properties of methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate?
methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate has a molecular weight of 482.34 g/mol, XLogP of 5.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[[4-[2-(4-bromoanilino)-1-methylbenzimidazol-5-yl]oxy-2-pyridinyl]methyl]carbamate is sourced from PubChem (CID 21037312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).