octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

C26H30N4O4 — CID 46245685

About octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate

octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (PubChem CID 46245685) has the molecular formula C26H30N4O4 and a molecular weight of 462.55 g/mol. Its IUPAC name is octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

Molecular Properties

• Compound Name: octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• PubChem CID: 46245685
• Molecular Formula: C26H30N4O4
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.23
• IUPAC Name: octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate
• SMILES: CCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H30N4O4/c1-3-4-5-6-7-12-17-34-25(31)23-18(2)27-26-28-20-14-9-11-16-22(20)29(26)24(23)19-13-8-10-15-21(19)30(32)33/h8-11,13-16,24H,3-7,12,17H2,1-2H3,(H,27,28)
• InChIKey: NXNHXXSUYLQTFO-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate (CID 46245685) is octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate.

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

The canonical SMILES for octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is CCCCCCCCOC(=O)C1=C(C)Nc2nc3ccccc3n2C1c1ccccc1[N+](=O)[O-].

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

The InChIKey is NXNHXXSUYLQTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-3-4-5-6-7-12-17-34-25(31)23-18(2)27-26-28-20-14-9-11-16-22(20)29(26)24(23)19-13-8-10-15-21(19)30(32)33/h8-11,13-16,24H,3-7,12,17H2,1-2H3,(H,27,28).

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

octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate has a molecular weight of 462.55 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for octyl 2-methyl-4-(2-nitrophenyl)-1,4-dihydropyrimido[1,2-a]benzimidazole-3-carboxylate is sourced from PubChem (CID 46245685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).