ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C22H21Cl2N3O4 — CID 29160767

About ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160767) has the molecular formula C22H21Cl2N3O4 and a molecular weight of 462.33 g/mol. Its IUPAC name is ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 29160767
• Molecular Formula: C22H21Cl2N3O4
• Molecular Weight: 462.33 g/mol
• Exact Mass: 461.09
• IUPAC Name: ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C22H21Cl2N3O4/c1-3-31-21(29)18-19(14-9-8-13(23)12-15(14)24)27-17-7-5-4-6-16(17)25-22(27)26(20(18)28)10-11-30-2/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-,19+/m1/s1
• InChIKey: DSJKFMZWPKZIDY-MOPGFXCFSA-N
• XLogP: 4.10
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.33
LogP ≤ 5	4.10
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,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160767) is ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

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

The canonical SMILES for ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCOC)c2nc3ccccc3n2[C@H]1c1ccc(Cl)cc1Cl.

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

The InChIKey is DSJKFMZWPKZIDY-MOPGFXCFSA-N. The full InChI is InChI=1S/C22H21Cl2N3O4/c1-3-31-21(29)18-19(14-9-8-13(23)12-15(14)24)27-17-7-5-4-6-16(17)25-22(27)26(20(18)28)10-11-30-2/h4-9,12,18-19H,3,10-11H2,1-2H3/t18-,19+/m1/s1.

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

ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 462.33 g/mol, XLogP of 4.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4R)-4-(2,4-dichlorophenyl)-1-(2-methoxyethyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).