6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

C23H21FN8O4 — CID 3111792

About 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine

6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (PubChem CID 3111792) has the molecular formula C23H21FN8O4 and a molecular weight of 492.47 g/mol. Its IUPAC name is 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 3111792
• Molecular Formula: C23H21FN8O4
• Molecular Weight: 492.47 g/mol
• Exact Mass: 492.17
• IUPAC Name: 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(-c2ccc(C=NNc3nc(Nc4ccc(F)cc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C23H21FN8O4/c1-31(2)23-28-21(26-15-6-4-14(24)5-7-15)27-22(29-23)30-25-13-17-9-11-20(36-17)18-10-8-16(35-3)12-19(18)32(33)34/h4-13H,1-3H3,(H2,26,27,28,29,30)
• InChIKey: IGFPVUZELVGBDS-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.47
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	2
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-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine (CID 3111792) is 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine.

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

The canonical SMILES for 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is COc1ccc(-c2ccc(C=NNc3nc(Nc4ccc(F)cc4)nc(N(C)C)n3)o2)c([N+](=O)[O-])c1.

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

The InChIKey is IGFPVUZELVGBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN8O4/c1-31(2)23-28-21(26-15-6-4-14(24)5-7-15)27-22(29-23)30-25-13-17-9-11-20(36-17)18-10-8-16(35-3)12-19(18)32(33)34/h4-13H,1-3H3,(H2,26,27,28,29,30).

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

6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine has a molecular weight of 492.47 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-fluorophenyl)-4-N-[[5-(4-methoxy-2-nitrophenyl)furan-2-yl]methylideneamino]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 3111792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).