6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione

C20H15ClN4O3 — CID 44588101

IUPAC6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1
InChIInChI=1S/C20H15ClN4O3/c1-2-28-13-7-5-12(6-8-13)23-15-14(21)18(26)16-17(19(15)27)25-20(24-16)11-4-3-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyPDGDSAAWKCWUNP-UHFFFAOYSA-N
MW394.82 g/mol
LogP3.81
Rot. Bonds5

About 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione

6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione (PubChem CID 44588101) has the molecular formula C20H15ClN4O3 and a molecular weight of 394.82 g/mol. Its IUPAC name is 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione.

Molecular Properties

Compound Name6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
PubChem CID44588101
Molecular FormulaC20H15ClN4O3
Molecular Weight394.82 g/mol
Exact Mass394.08
IUPAC Name6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione
SMILESCCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1
InChIInChI=1S/C20H15ClN4O3/c1-2-28-13-7-5-12(6-8-13)23-15-14(21)18(26)16-17(19(15)27)25-20(24-16)11-4-3-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25)
InChIKeyPDGDSAAWKCWUNP-UHFFFAOYSA-N
XLogP3.81
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.82
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The IUPAC name of 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione (CID 44588101) is 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione.
What is the SMILES notation for 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The canonical SMILES for 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione is CCOc1ccc(NC2=C(Cl)C(=O)c3[nH]c(-c4cccnc4)nc3C2=O)cc1.
What is the InChIKey of 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
The InChIKey is PDGDSAAWKCWUNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN4O3/c1-2-28-13-7-5-12(6-8-13)23-15-14(21)18(26)16-17(19(15)27)25-20(24-16)11-4-3-9-22-10-11/h3-10,23H,2H2,1H3,(H,24,25).
What are the key properties of 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione?
6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione has a molecular weight of 394.82 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5-(4-ethoxyanilino)-2-pyridin-3-yl-1H-benzimidazole-4,7-dione is sourced from PubChem (CID 44588101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).