2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde

C21H24N4O4 — CID 24800847

About 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde (PubChem CID 24800847) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde.

Molecular Properties

• Compound Name: 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde
• PubChem CID: 24800847
• Molecular Formula: C21H24N4O4
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.18
• IUPAC Name: 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde
• SMILES: Cc1ccc(O)c(Cn2c(NCC3COC(C)(C)O3)nc3ccc(C=O)cc32)n1
• InChI: InChI=1S/C21H24N4O4/c1-13-4-7-19(27)17(23-13)10-25-18-8-14(11-26)5-6-16(18)24-20(25)22-9-15-12-28-21(2,3)29-15/h4-8,11,15,27H,9-10,12H2,1-3H3,(H,22,24)
• InChIKey: RRJMSOUWFQEQMA-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 98.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde?

The IUPAC name of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde (CID 24800847) is 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde.

What is the SMILES notation for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde?

The canonical SMILES for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde is Cc1ccc(O)c(Cn2c(NCC3COC(C)(C)O3)nc3ccc(C=O)cc32)n1.

What is the InChIKey of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde?

The InChIKey is RRJMSOUWFQEQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c1-13-4-7-19(27)17(23-13)10-25-18-8-14(11-26)5-6-16(18)24-20(25)22-9-15-12-28-21(2,3)29-15/h4-8,11,15,27H,9-10,12H2,1-3H3,(H,22,24).

What are the key properties of 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde?

2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde has a molecular weight of 396.45 g/mol, XLogP of 2.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methylamino]-3-[(3-hydroxy-6-methyl-2-pyridinyl)methyl]benzimidazole-5-carbaldehyde is sourced from PubChem (CID 24800847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).