6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C24H19Cl2FN6 — CID 58065287

About 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 58065287) has the molecular formula C24H19Cl2FN6 and a molecular weight of 481.36 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 58065287
• Molecular Formula: C24H19Cl2FN6
• Molecular Weight: 481.36 g/mol
• Exact Mass: 480.10
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(-c3c(F)cccc3Cl)n2)cc1
• InChI: InChI=1S/C24H19Cl2FN6/c1-15-5-7-17(8-6-15)14-29-33-24-31-22(21-19(26)3-2-4-20(21)27)30-23(32-24)28-13-16-9-11-18(25)12-10-16/h2-12,14H,13H2,1H3,(H2,28,30,31,32,33)/b29-14+
• InChIKey: GQLUKTGYXGOVLV-IPPBACCNSA-N
• XLogP: 6.35
• TPSA: 75.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.36
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 58065287) is 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(/C=N/Nc2nc(NCc3ccc(Cl)cc3)nc(-c3c(F)cccc3Cl)n2)cc1.

What is the InChIKey of 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The InChIKey is GQLUKTGYXGOVLV-IPPBACCNSA-N. The full InChI is InChI=1S/C24H19Cl2FN6/c1-15-5-7-17(8-6-15)14-29-33-24-31-22(21-19(26)3-2-4-20(21)27)30-23(32-24)28-13-16-9-11-18(25)12-10-16/h2-12,14H,13H2,1H3,(H2,28,30,31,32,33)/b29-14+.

What are the key properties of 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 481.36 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-fluorophenyl)-4-N-[(4-chlorophenyl)methyl]-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 58065287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).