2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

C22H15F6N7O — CID 134561930

About 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine

2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 134561930) has the molecular formula C22H15F6N7O and a molecular weight of 507.40 g/mol. Its IUPAC name is 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 134561930
• Molecular Formula: C22H15F6N7O
• Molecular Weight: 507.40 g/mol
• Exact Mass: 507.12
• IUPAC Name: 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: FC(F)(F)c1cc(Nc2nc(NOCc3ccccc3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1
• InChI: InChI=1S/C22H15F6N7O/c23-21(24,25)16-8-4-7-15(31-16)18-32-19(30-14-9-10-29-17(11-14)22(26,27)28)34-20(33-18)35-36-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,29,30,32,33,34,35)
• InChIKey: DZDDIUOGNNJMLO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.40
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 134561930) is 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is FC(F)(F)c1cc(Nc2nc(NOCc3ccccc3)nc(-c3cccc(C(F)(F)F)n3)n2)ccn1.

What is the InChIKey of 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The InChIKey is DZDDIUOGNNJMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F6N7O/c23-21(24,25)16-8-4-7-15(31-16)18-32-19(30-14-9-10-29-17(11-14)22(26,27)28)34-20(33-18)35-36-12-13-5-2-1-3-6-13/h1-11H,12H2,(H2,29,30,32,33,34,35).

What are the key properties of 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 507.40 g/mol, XLogP of 5.65, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-phenylmethoxy-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134561930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).