2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H25N3O4 — CID 41002141

About 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 41002141) has the molecular formula C27H25N3O4 and a molecular weight of 455.51 g/mol. Its IUPAC name is 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 41002141
• Molecular Formula: C27H25N3O4
• Molecular Weight: 455.51 g/mol
• Exact Mass: 455.18
• IUPAC Name: 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1
• InChI: InChI=1S/C27H25N3O4/c1-18-24(26(31)33-16-15-32-2)25(30-23-14-7-6-13-22(23)29-27(30)28-18)19-9-8-12-21(17-19)34-20-10-4-3-5-11-20/h3-14,17,25H,15-16H2,1-2H3,(H,28,29)/t25-/m0/s1
• InChIKey: ZPRSGJAESPPBFB-VWLOTQADSA-N
• XLogP: 5.31
• TPSA: 74.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.51
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 41002141) is 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

What is the SMILES notation for 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The canonical SMILES for 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is COCCOC(=O)C1=C(C)Nc2nc3ccccc3n2[C@H]1c1cccc(Oc2ccccc2)c1.

What is the InChIKey of 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The InChIKey is ZPRSGJAESPPBFB-VWLOTQADSA-N. The full InChI is InChI=1S/C27H25N3O4/c1-18-24(26(31)33-16-15-32-2)25(30-23-14-7-6-13-22(23)29-27(30)28-18)19-9-8-12-21(17-19)34-20-10-4-3-5-11-20/h3-14,17,25H,15-16H2,1-2H3,(H,28,29)/t25-/m0/s1.

What are the key properties of 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 5.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (4S)-2-methyl-4-(3-phenoxyphenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 41002141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).