4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

C24H22N8O4 — CID 4913580

About 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine

4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 4913580) has the molecular formula C24H22N8O4 and a molecular weight of 486.49 g/mol. Its IUPAC name is 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 4913580
• Molecular Formula: C24H22N8O4
• Molecular Weight: 486.49 g/mol
• Exact Mass: 486.18
• IUPAC Name: 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(NN=Cc3ccccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C24H22N8O4/c1-35-20-13-9-18(10-14-20)27-23-28-22(26-17-7-11-19(12-8-17)32(33)34)29-24(30-23)31-25-15-16-5-3-4-6-21(16)36-2/h3-15H,1-2H3,(H3,26,27,28,29,30,31)
• InChIKey: WNBLDWWFSXBJGI-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 148.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.49
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 4913580) is 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3ccccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

What is the InChIKey of 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The InChIKey is WNBLDWWFSXBJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O4/c1-35-20-13-9-18(10-14-20)27-23-28-22(26-17-7-11-19(12-8-17)32(33)34)29-24(30-23)31-25-15-16-5-3-4-6-21(16)36-2/h3-15H,1-2H3,(H3,26,27,28,29,30,31).

What are the key properties of 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 486.49 g/mol, XLogP of 4.73, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-methoxyphenyl)-2-N-[(2-methoxyphenyl)methylideneamino]-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 4913580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).