6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine

C22H15Cl2F2N7 — CID 76683150

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

6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 76683150) has the molecular formula C22H15Cl2F2N7 and a molecular weight of 486.31 g/mol. Its IUPAC name is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• PubChem CID: 76683150
• Molecular Formula: C22H15Cl2F2N7
• Molecular Weight: 486.31 g/mol
• Exact Mass: 485.07
• IUPAC Name: 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
• SMILES: Cc1ccc(C=NNc2nc(Nc3ccc(Cl)nc3)nc(-c3c(F)cccc3Cl)n2)cc1F
• InChI: InChI=1S/C22H15Cl2F2N7/c1-12-5-6-13(9-17(12)26)10-28-33-22-31-20(19-15(23)3-2-4-16(19)25)30-21(32-22)29-14-7-8-18(24)27-11-14/h2-11H,1H3,(H2,29,30,31,32,33)
• InChIKey: KJBVAYZEWPWPGG-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 87.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.31
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine (CID 76683150) is 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is Cc1ccc(C=NNc2nc(Nc3ccc(Cl)nc3)nc(-c3c(F)cccc3Cl)n2)cc1F.

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

The InChIKey is KJBVAYZEWPWPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F2N7/c1-12-5-6-13(9-17(12)26)10-28-33-22-31-20(19-15(23)3-2-4-16(19)25)30-21(32-22)29-14-7-8-18(24)27-11-14/h2-11H,1H3,(H2,29,30,31,32,33).

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

6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 486.31 g/mol, XLogP of 6.02, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-6-fluorophenyl)-4-N-(6-chloro-3-pyridinyl)-2-N-[(3-fluoro-4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 76683150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).