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

C27H20ClFN8O4 — CID 4002300

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

2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (PubChem CID 4002300) has the molecular formula C27H20ClFN8O4 and a molecular weight of 574.96 g/mol. Its IUPAC name is 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 4002300
• Molecular Formula: C27H20ClFN8O4
• Molecular Weight: 574.96 g/mol
• Exact Mass: 574.13
• IUPAC Name: 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine
• SMILES: COc1ccc(Nc2nc(NN=Cc3ccc(-c4ccc(F)c(Cl)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1
• InChI: InChI=1S/C27H20ClFN8O4/c1-40-20-9-5-18(6-10-20)32-26-33-25(31-17-3-7-19(8-4-17)37(38)39)34-27(35-26)36-30-15-21-11-13-24(41-21)16-2-12-23(29)22(28)14-16/h2-15H,1H3,(H3,31,32,33,34,35,36)
• InChIKey: QUGIJHJJSWRBLT-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 152.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	574.96
LogP ≤ 5	6.77
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 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine (CID 4002300) is 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]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-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is COc1ccc(Nc2nc(NN=Cc3ccc(-c4ccc(F)c(Cl)c4)o3)nc(Nc3ccc([N+](=O)[O-])cc3)n2)cc1.

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

The InChIKey is QUGIJHJJSWRBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClFN8O4/c1-40-20-9-5-18(6-10-20)32-26-33-25(31-17-3-7-19(8-4-17)37(38)39)34-27(35-26)36-30-15-21-11-13-24(41-21)16-2-12-23(29)22(28)14-16/h2-15H,1H3,(H3,31,32,33,34,35,36).

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

2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine has a molecular weight of 574.96 g/mol, XLogP of 6.77, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[5-(3-chloro-4-fluorophenyl)furan-2-yl]methylideneamino]-4-N-(4-methoxyphenyl)-6-N-(4-nitrophenyl)-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 4002300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).