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

C31H33N3O4 — CID 29160910

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

ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 29160910) has the molecular formula C31H33N3O4 and a molecular weight of 511.62 g/mol. Its IUPAC name is ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 29160910
• Molecular Formula: C31H33N3O4
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.25
• IUPAC Name: ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H33N3O4/c1-4-37-30(36)27-28(23-14-16-24(17-15-23)38-20-22-10-6-5-7-11-22)34-26-13-9-8-12-25(26)32-31(34)33(29(27)35)19-18-21(2)3/h5-17,21,27-28H,4,18-20H2,1-3H3/t27-,28+/m1/s1
• InChIKey: IEZULIWPWQHCGI-IZLXSDGUSA-N
• XLogP: 5.78
• TPSA: 73.66 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	5.78
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)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate?

The IUPAC name of ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 29160910) is ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

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

The canonical SMILES for ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCOC(=O)[C@H]1C(=O)N(CCC(C)C)c2nc3ccccc3n2[C@H]1c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is IEZULIWPWQHCGI-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H33N3O4/c1-4-37-30(36)27-28(23-14-16-24(17-15-23)38-20-22-10-6-5-7-11-22)34-26-13-9-8-12-25(26)32-31(34)33(29(27)35)19-18-21(2)3/h5-17,21,27-28H,4,18-20H2,1-3H3/t27-,28+/m1/s1.

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

ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 511.62 g/mol, XLogP of 5.78, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3R,4R)-1-(3-methylbutyl)-2-oxo-4-(4-phenylmethoxyphenyl)-3,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 29160910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).