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

C24H21N9O6 — CID 5030658

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

2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 5030658) has the molecular formula C24H21N9O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 5030658
• Molecular Formula: C24H21N9O6
• Molecular Weight: 531.49 g/mol
• Exact Mass: 531.16
• IUPAC Name: 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C24H21N9O6/c1-38-20-10-5-17(6-11-20)27-23-28-22(26-16-3-7-18(8-4-16)32(34)35)29-24(30-23)31-25-14-15-13-19(33(36)37)9-12-21(15)39-2/h3-14H,1-2H3,(H3,26,27,28,29,30,31)
• InChIKey: OTHGZCDNFAZXHG-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 191.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.49
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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

The IUPAC name of 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 5030658) is 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3cc([N+](=O)[O-])ccc3OC)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is OTHGZCDNFAZXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N9O6/c1-38-20-10-5-17(6-11-20)27-23-28-22(26-16-3-7-18(8-4-16)32(34)35)29-24(30-23)31-25-14-15-13-19(33(36)37)9-12-21(15)39-2/h3-14H,1-2H3,(H3,26,27,28,29,30,31).

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

2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 531.49 g/mol, XLogP of 4.64, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2-methoxy-5-nitrophenyl)methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 5030658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).