[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

C25H19N7O5S — CID 25039782

About [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (PubChem CID 25039782) has the molecular formula C25H19N7O5S and a molecular weight of 529.54 g/mol. Its IUPAC name is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• PubChem CID: 25039782
• Molecular Formula: C25H19N7O5S
• Molecular Weight: 529.54 g/mol
• Exact Mass: 529.12
• IUPAC Name: [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate
• SMILES: O=C(COC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1
• InChI: InChI=1S/C25H19N7O5S/c33-22(29-18-5-7-19(8-6-18)38(35,36)32-25-27-11-2-12-28-25)15-37-24(34)16-4-9-20-21(13-16)31-23(30-20)17-3-1-10-26-14-17/h1-14H,15H2,(H,29,33)(H,30,31)(H,27,28,32)
• InChIKey: ZSVMUQKPMHKVBJ-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.54
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The IUPAC name of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate (CID 25039782) is [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is O=C(COC(=O)c1ccc2nc(-c3cccnc3)[nH]c2c1)Nc1ccc(S(=O)(=O)Nc2ncccn2)cc1.

What is the InChIKey of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

The InChIKey is ZSVMUQKPMHKVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N7O5S/c33-22(29-18-5-7-19(8-6-18)38(35,36)32-25-27-11-2-12-28-25)15-37-24(34)16-4-9-20-21(13-16)31-23(30-20)17-3-1-10-26-14-17/h1-14H,15H2,(H,29,33)(H,30,31)(H,27,28,32).

What are the key properties of [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate?

[2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate has a molecular weight of 529.54 g/mol, XLogP of 3.01, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-oxo-2-[4-(pyrimidin-2-ylsulfamoyl)anilino]ethyl] 2-pyridin-3-yl-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 25039782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).