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

C24H20ClFN8O4 — CID 3096222

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

2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3096222) has the molecular formula C24H20ClFN8O4 and a molecular weight of 538.93 g/mol. Its IUPAC name is 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3096222
• Molecular Formula: C24H20ClFN8O4
• Molecular Weight: 538.93 g/mol
• Exact Mass: 538.13
• IUPAC Name: 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c(Cl)c1
• InChI: InChI=1S/C24H20ClFN8O4/c25-20-13-17(34(35)36)5-7-19(20)21-8-6-18(38-21)14-27-32-23-29-22(28-16-3-1-15(26)2-4-16)30-24(31-23)33-9-11-37-12-10-33/h1-8,13-14H,9-12H2,(H2,28,29,30,31,32)
• InChIKey: MBODMCXXVMONRP-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 143.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.93
LogP ≤ 5	4.86
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 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3096222) is 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccc(-c2ccc(C=NNc3nc(Nc4ccc(F)cc4)nc(N4CCOCC4)n3)o2)c(Cl)c1.

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

The InChIKey is MBODMCXXVMONRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN8O4/c25-20-13-17(34(35)36)5-7-19(20)21-8-6-18(38-21)14-27-32-23-29-22(28-16-3-1-15(26)2-4-16)30-24(31-23)33-9-11-37-12-10-33/h1-8,13-14H,9-12H2,(H2,28,29,30,31,32).

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

2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 538.93 g/mol, XLogP of 4.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-4-N-(4-fluorophenyl)-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3096222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).