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

C19H17F6N7O — CID 134197864

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

2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 134197864) has the molecular formula C19H17F6N7O and a molecular weight of 473.38 g/mol. Its IUPAC name is 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 134197864
• Molecular Formula: C19H17F6N7O
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.14
• IUPAC Name: 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: CC(C)(C)ONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C19H17F6N7O/c1-17(2,3)33-32-16-30-14(11-5-4-6-12(28-11)18(20,21)22)29-15(31-16)27-10-7-8-26-13(9-10)19(23,24)25/h4-9H,1-3H3,(H2,26,27,29,30,31,32)
• InChIKey: NBWCZHZMPHWJIO-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	5.25
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-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 134197864) is 2-N-[(2-methylpropan-2-yl)oxy]-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-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is CC(C)(C)ONc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.

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

The InChIKey is NBWCZHZMPHWJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N7O/c1-17(2,3)33-32-16-30-14(11-5-4-6-12(28-11)18(20,21)22)29-15(31-16)27-10-7-8-26-13(9-10)19(23,24)25/h4-9H,1-3H3,(H2,26,27,29,30,31,32).

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

2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine has a molecular weight of 473.38 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2-methylpropan-2-yl)oxy]-4-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 134197864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).