6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

C23H18F3N7 — CID 91324229

About 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine

6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (PubChem CID 91324229) has the molecular formula C23H18F3N7 and a molecular weight of 449.44 g/mol. Its IUPAC name is 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

Molecular Properties

• Compound Name: 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• PubChem CID: 91324229
• Molecular Formula: C23H18F3N7
• Molecular Weight: 449.44 g/mol
• Exact Mass: 449.16
• IUPAC Name: 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine
• SMILES: Cc1cc(-c2ccncc2)nc(/N=N/Cc2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1
• InChI: InChI=1S/C23H18F3N7/c1-15-11-21(16-7-9-27-10-8-16)32-22(30-15)33-29-14-19-5-6-20(13-28-19)31-18-4-2-3-17(12-18)23(24,25)26/h2-13,31H,14H2,1H3/b33-29+
• InChIKey: POHUUVNBXHTBNF-XPXRSFDGSA-N
• XLogP: 6.29
• TPSA: 88.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.44
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The IUPAC name of 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine (CID 91324229) is 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine.

What is the SMILES notation for 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The canonical SMILES for 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is Cc1cc(-c2ccncc2)nc(/N=N/Cc2ccc(Nc3cccc(C(F)(F)F)c3)cn2)n1.

What is the InChIKey of 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

The InChIKey is POHUUVNBXHTBNF-XPXRSFDGSA-N. The full InChI is InChI=1S/C23H18F3N7/c1-15-11-21(16-7-9-27-10-8-16)32-22(30-15)33-29-14-19-5-6-20(13-28-19)31-18-4-2-3-17(12-18)23(24,25)26/h2-13,31H,14H2,1H3/b33-29+.

What are the key properties of 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine?

6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine has a molecular weight of 449.44 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(4-methyl-6-pyridin-4-ylpyrimidin-2-yl)diazenyl]methyl]-N-[3-(trifluoromethyl)phenyl]pyridin-3-amine is sourced from PubChem (CID 91324229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).