3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde

C26H24N4O2 — CID 58175834

About 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde

3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde (PubChem CID 58175834) has the molecular formula C26H24N4O2 and a molecular weight of 424.50 g/mol. Its IUPAC name is 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde.

Molecular Properties

• Compound Name: 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
• PubChem CID: 58175834
• Molecular Formula: C26H24N4O2
• Molecular Weight: 424.50 g/mol
• Exact Mass: 424.19
• IUPAC Name: 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde
• SMILES: COc1cccc(Cc2nc(Cc3cccc(C=O)c3)nc(Nc3cccc(C)c3)n2)c1
• InChI: InChI=1S/C26H24N4O2/c1-18-6-3-10-22(12-18)27-26-29-24(15-19-7-4-9-21(13-19)17-31)28-25(30-26)16-20-8-5-11-23(14-20)32-2/h3-14,17H,15-16H2,1-2H3,(H,27,28,29,30)
• InChIKey: VPVGVEOKSKHCDP-UHFFFAOYSA-N
• XLogP: 4.93
• TPSA: 77.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.50
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The IUPAC name of 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde (CID 58175834) is 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde.

What is the SMILES notation for 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The canonical SMILES for 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde is COc1cccc(Cc2nc(Cc3cccc(C=O)c3)nc(Nc3cccc(C)c3)n2)c1.

What is the InChIKey of 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The InChIKey is VPVGVEOKSKHCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O2/c1-18-6-3-10-22(12-18)27-26-29-24(15-19-7-4-9-21(13-19)17-31)28-25(30-26)16-20-8-5-11-23(14-20)32-2/h3-14,17H,15-16H2,1-2H3,(H,27,28,29,30).

What are the key properties of 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde?

3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde has a molecular weight of 424.50 g/mol, XLogP of 4.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[(3-methoxyphenyl)methyl]-6-(3-methylanilino)-1,3,5-triazin-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 58175834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).