ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H22ClN3O3 — CID 43854425

About ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 43854425) has the molecular formula C26H22ClN3O3 and a molecular weight of 459.93 g/mol. Its IUPAC name is ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 43854425
• Molecular Formula: C26H22ClN3O3
• Molecular Weight: 459.93 g/mol
• Exact Mass: 459.13
• IUPAC Name: ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1cccc(Cl)c1
• InChI: InChI=1S/C26H22ClN3O3/c1-2-33-25(32)22-23(18-11-8-12-19(27)15-18)30-21-14-7-6-13-20(21)28-26(30)29(24(22)31)16-17-9-4-3-5-10-17/h3-15,22-23H,2,16H2,1H3
• InChIKey: PJFNTLTUKKSKGS-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 64.43 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.93
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 43854425) is ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

What is the SMILES notation for ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The canonical SMILES for ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)C1C(=O)N(Cc2ccccc2)c2nc3ccccc3n2C1c1cccc(Cl)c1.

What is the InChIKey of ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The InChIKey is PJFNTLTUKKSKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClN3O3/c1-2-33-25(32)22-23(18-11-8-12-19(27)15-18)30-21-14-7-6-13-20(21)28-26(30)29(24(22)31)16-17-9-4-3-5-10-17/h3-15,22-23H,2,16H2,1H3.

What are the key properties of ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 459.93 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-benzyl-4-(3-chlorophenyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 43854425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).