ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate

C22H20N4O2 — CID 44528980

IUPACethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(N)c(-c3nc4c(C)cccc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N4O2/c1-3-28-22(27)15-9-7-14(8-10-15)16-11-17(20(23)24-12-16)21-25-18-6-4-5-13(2)19(18)26-21/h4-12H,3H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyHMLLMUGFTSGNKW-UHFFFAOYSA-N
MW372.43 g/mol
LogP4.36
Rot. Bonds4

About ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate

ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate (PubChem CID 44528980) has the molecular formula C22H20N4O2 and a molecular weight of 372.43 g/mol. Its IUPAC name is ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
PubChem CID44528980
Molecular FormulaC22H20N4O2
Molecular Weight372.43 g/mol
Exact Mass372.16
IUPAC Nameethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate
SMILESCCOC(=O)c1ccc(-c2cnc(N)c(-c3nc4c(C)cccc4[nH]3)c2)cc1
InChIInChI=1S/C22H20N4O2/c1-3-28-22(27)15-9-7-14(8-10-15)16-11-17(20(23)24-12-16)21-25-18-6-4-5-13(2)19(18)26-21/h4-12H,3H2,1-2H3,(H2,23,24)(H,25,26)
InChIKeyHMLLMUGFTSGNKW-UHFFFAOYSA-N
XLogP4.36
TPSA93.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate?
The IUPAC name of ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate (CID 44528980) is ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate.
What is the SMILES notation for ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate?
The canonical SMILES for ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate is CCOC(=O)c1ccc(-c2cnc(N)c(-c3nc4c(C)cccc4[nH]3)c2)cc1.
What is the InChIKey of ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate?
The InChIKey is HMLLMUGFTSGNKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O2/c1-3-28-22(27)15-9-7-14(8-10-15)16-11-17(20(23)24-12-16)21-25-18-6-4-5-13(2)19(18)26-21/h4-12H,3H2,1-2H3,(H2,23,24)(H,25,26).
What are the key properties of ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate?
ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate has a molecular weight of 372.43 g/mol, XLogP of 4.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-amino-5-(4-methyl-1H-benzimidazol-2-yl)-3-pyridinyl]benzoate is sourced from PubChem (CID 44528980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).