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

C22H20N8O4 — CID 3099892

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

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 3099892) has the molecular formula C22H20N8O4 and a molecular weight of 460.45 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 3099892
• Molecular Formula: C22H20N8O4
• Molecular Weight: 460.45 g/mol
• Exact Mass: 460.16
• IUPAC Name: 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C22H20N8O4/c1-33-18-10-6-16(7-11-18)25-21-26-20(23-14-19-3-2-12-34-19)27-22(28-21)29-24-13-15-4-8-17(9-5-15)30(31)32/h2-13H,14H2,1H3,(H3,23,25,26,27,28,29)
• InChIKey: AHOIUCDPRCXWPS-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 152.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.45
LogP ≤ 5	4.18
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 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 3099892) is 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is AHOIUCDPRCXWPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O4/c1-33-18-10-6-16(7-11-18)25-21-26-20(23-14-19-3-2-12-34-19)27-22(28-21)29-24-13-15-4-8-17(9-5-15)30(31)32/h2-13H,14H2,1H3,(H3,23,25,26,27,28,29).

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

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 460.45 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(4-nitrophenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3099892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).