ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde

C53H50N8O3 — CID 123509365

About ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde

ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde (PubChem CID 123509365) has the molecular formula C53H50N8O3 and a molecular weight of 847.04 g/mol. Its IUPAC name is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde.

Molecular Properties

• Compound Name: ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
• PubChem CID: 123509365
• Molecular Formula: C53H50N8O3
• Molecular Weight: 847.04 g/mol
• Exact Mass: 846.40
• IUPAC Name: ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde
• SMILES: CCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Nc2nc(Cc3ccc(C=O)cc3)nc(Cc3cccc(C)c3)n2)cc1
• InChI: InChI=1S/C27H26N4O2.C26H24N4O/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21;1-18-6-12-23(13-7-18)27-26-29-24(15-20-8-10-21(17-31)11-9-20)28-25(30-26)16-22-5-3-4-19(2)14-22/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31);3-14,17H,15-16H2,1-2H3,(H,27,28,29,30)
• InChIKey: XFJDXDPVYWEOLA-UHFFFAOYSA-N
• XLogP: 10.51
• TPSA: 144.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.04
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The IUPAC name of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde (CID 123509365) is ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde.

What is the SMILES notation for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The canonical SMILES for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde is CCOC(=O)c1ccc(Nc2nc(Cc3ccccc3)nc(Cc3cccc(C)c3)n2)cc1.Cc1ccc(Nc2nc(Cc3ccc(C=O)cc3)nc(Cc3cccc(C)c3)n2)cc1.

What is the InChIKey of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?

The InChIKey is XFJDXDPVYWEOLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O2.C26H24N4O/c1-3-33-26(32)22-12-14-23(15-13-22)28-27-30-24(17-20-9-5-4-6-10-20)29-25(31-27)18-21-11-7-8-19(2)16-21;1-18-6-12-23(13-7-18)27-26-29-24(15-20-8-10-21(17-31)11-9-20)28-25(30-26)16-22-5-3-4-19(2)14-22/h4-16H,3,17-18H2,1-2H3,(H,28,29,30,31);3-14,17H,15-16H2,1-2H3,(H,27,28,29,30).

What are the key properties of ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde?

ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde has a molecular weight of 847.04 g/mol, XLogP of 10.51, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[4-benzyl-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzoate;4-[[4-(4-methylanilino)-6-[(3-methylphenyl)methyl]-1,3,5-triazin-2-yl]methyl]benzaldehyde is sourced from PubChem (CID 123509365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).