ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C27H32N4O6 — CID 29160582

About ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160582) has the molecular formula C27H32N4O6 and a molecular weight of 508.58 g/mol. Its IUPAC name is ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 29160582
• Molecular Formula: C27H32N4O6
• Molecular Weight: 508.58 g/mol
• Exact Mass: 508.23
• IUPAC Name: ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCOC(=O)[C@H]1C(=O)N(CCCN2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C27H32N4O6/c1-3-37-26(34)23-24(18-9-10-22(35-2)21(32)17-18)31-20-8-5-4-7-19(20)28-27(31)30(25(23)33)12-6-11-29-13-15-36-16-14-29/h4-5,7-10,17,23-24,32H,3,6,11-16H2,1-2H3/t23-,24-/m1/s1
• InChIKey: BLXZAYSQERECIK-DNQXCXABSA-N
• XLogP: 2.59
• TPSA: 106.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.58
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160582) is ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

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

The canonical SMILES for ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCCN2CCOCC2)c2nc3ccccc3n2[C@@H]1c1ccc(OC)c(O)c1.

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

The InChIKey is BLXZAYSQERECIK-DNQXCXABSA-N. The full InChI is InChI=1S/C27H32N4O6/c1-3-37-26(34)23-24(18-9-10-22(35-2)21(32)17-18)31-20-8-5-4-7-19(20)28-27(31)30(25(23)33)12-6-11-29-13-15-36-16-14-29/h4-5,7-10,17,23-24,32H,3,6,11-16H2,1-2H3/t23-,24-/m1/s1.

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

ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 508.58 g/mol, XLogP of 2.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4S)-4-(3-hydroxy-4-methoxyphenyl)-1-(3-morpholin-4-ylpropyl)-2-oxo-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).