[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone

C26H22N4O4 — CID 5312019

About [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone

[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (PubChem CID 5312019) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.

Molecular Properties

• Compound Name: [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
• PubChem CID: 5312019
• Molecular Formula: C26H22N4O4
• Molecular Weight: 454.49 g/mol
• Exact Mass: 454.16
• IUPAC Name: [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone
• SMILES: CCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-]
• InChI: InChI=1S/C26H22N4O4/c1-3-34-22-14-13-18(15-21(22)30(32)33)24-23(25(31)17-9-5-4-6-10-17)16(2)27-26-28-19-11-7-8-12-20(19)29(24)26/h4-15,24H,3H2,1-2H3,(H,27,28)
• InChIKey: AITPQWFCRUZPRK-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 99.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.49
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?

The IUPAC name of [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone (CID 5312019) is [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone.

What is the SMILES notation for [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?

The canonical SMILES for [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is CCOc1ccc(C2C(C(=O)c3ccccc3)=C(C)Nc3nc4ccccc4n32)cc1[N+](=O)[O-].

What is the InChIKey of [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?

The InChIKey is AITPQWFCRUZPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-3-34-22-14-13-18(15-21(22)30(32)33)24-23(25(31)17-9-5-4-6-10-17)16(2)27-26-28-19-11-7-8-12-20(19)29(24)26/h4-15,24H,3H2,1-2H3,(H,27,28).

What are the key properties of [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone?

[4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone has a molecular weight of 454.49 g/mol, XLogP of 5.51, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(4-ethoxy-3-nitrophenyl)-2-methyl-1,4-dihydropyrimido[1,2-a]benzimidazol-3-yl]-phenylmethanone is sourced from PubChem (CID 5312019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).