ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C29H29N3O4 — CID 29110657

About ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29110657) has the molecular formula C29H29N3O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 29110657
• Molecular Formula: C29H29N3O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.22
• IUPAC Name: ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12
• InChI: InChI=1S/C29H29N3O4/c1-3-5-18-31-27(33)25(28(34)35-4-2)26(32-24-17-10-9-16-23(24)30-29(31)32)20-12-11-15-22(19-20)36-21-13-7-6-8-14-21/h6-17,19,25-26H,3-5,18H2,1-2H3/t25-,26-/m1/s1
• InChIKey: HVXGNLFMKPUFQO-CLJLJLNGSA-N
• XLogP: 5.74
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29110657) is ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

What is the SMILES notation for ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The canonical SMILES for ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCN1C(=O)[C@H](C(=O)OCC)[C@@H](c2cccc(Oc3ccccc3)c2)n2c1nc1ccccc12.

What is the InChIKey of ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The InChIKey is HVXGNLFMKPUFQO-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H29N3O4/c1-3-5-18-31-27(33)25(28(34)35-4-2)26(32-24-17-10-9-16-23(24)30-29(31)32)20-12-11-15-22(19-20)36-21-13-7-6-8-14-21/h6-17,19,25-26H,3-5,18H2,1-2H3/t25-,26-/m1/s1.

What are the key properties of ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 483.57 g/mol, XLogP of 5.74, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4S)-1-butyl-2-oxo-4-(3-phenoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29110657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).