2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole

C₂₉H₂₂N₈O — CID 155525023

About 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole

2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (PubChem CID 155525023) has the molecular formula C₂₉H₂₂N₈O and a molecular weight of 498.55 g/mol. Its IUPAC name is 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole.

Molecular Properties

• Compound Name: 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
• PubChem CID: 155525023
• Molecular Formula: C₂₉H₂₂N₈O
• Molecular Weight: 498.55 g/mol
• Exact Mass: 498.19
• IUPAC Name: 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole
• SMILES: COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1
• InChI: InChI=1S/C29H22N8O/c1-19-27(28(35-18-30-17-31-35)37(34-19)21-8-4-3-5-9-21)26-16-24(20-12-14-22(38-2)15-13-20)33-29-32-23-10-6-7-11-25(23)36(26)29/h3-18H,1-2H3
• InChIKey: RHBZVNNTJIGWAA-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 87.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?

The IUPAC name of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole (CID 155525023) is 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole.

What is the SMILES notation for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?

The canonical SMILES for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is COc1ccc(-c2cc(-c3c(C)nn(-c4ccccc4)c3-n3cncn3)n3c(n2)nc2ccccc23)cc1.

What is the InChIKey of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?

The InChIKey is RHBZVNNTJIGWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22N8O/c1-19-27(28(35-18-30-17-31-35)37(34-19)21-8-4-3-5-9-21)26-16-24(20-12-14-22(38-2)15-13-20)33-29-32-23-10-6-7-11-25(23)36(26)29/h3-18H,1-2H3.

What are the key properties of 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole?

2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole has a molecular weight of 498.55 g/mol, XLogP of 5.30, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-methoxyphenyl)-4-[3-methyl-1-phenyl-5-(1,2,4-triazol-1-yl)pyrazol-4-yl]pyrimido[1,2-a]benzimidazole is sourced from PubChem (CID 155525023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155525023 — identifiers, structure, computed properties (public domain)

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