6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine

C25H25ClN8O3 — CID 40771090

About 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine

6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 40771090) has the molecular formula C25H25ClN8O3 and a molecular weight of 520.98 g/mol. Its IUPAC name is 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 40771090
• Molecular Formula: C25H25ClN8O3
• Molecular Weight: 520.98 g/mol
• Exact Mass: 520.17
• IUPAC Name: 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
• SMILES: CC(C)(C)Nc1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n1
• InChI: InChI=1S/C25H25ClN8O3/c1-25(2,3)32-23-29-22(27-14-16-7-5-4-6-8-16)30-24(31-23)33-28-15-18-10-12-21(37-18)19-11-9-17(34(35)36)13-20(19)26/h4-13,15H,14H2,1-3H3,(H3,27,29,30,31,32,33)/b28-15+
• InChIKey: LPAWIHIOCQYAIT-RWPZCVJISA-N
• XLogP: 5.96
• TPSA: 143.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.98
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 40771090) is 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is CC(C)(C)Nc1nc(NCc2ccccc2)nc(N/N=C/c2ccc(-c3ccc([N+](=O)[O-])cc3Cl)o2)n1.

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

The InChIKey is LPAWIHIOCQYAIT-RWPZCVJISA-N. The full InChI is InChI=1S/C25H25ClN8O3/c1-25(2,3)32-23-29-22(27-14-16-7-5-4-6-8-16)30-24(31-23)33-28-15-18-10-12-21(37-18)19-11-9-17(34(35)36)13-20(19)26/h4-13,15H,14H2,1-3H3,(H3,27,29,30,31,32,33)/b28-15+.

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

6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 520.98 g/mol, XLogP of 5.96, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-benzyl-4-N-tert-butyl-2-N-[(E)-[5-(2-chloro-4-nitrophenyl)furan-2-yl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 40771090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).