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

C19H17F6N7O — CID 122653170

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

4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (PubChem CID 122653170) has the molecular formula C19H17F6N7O and a molecular weight of 473.38 g/mol. Its IUPAC name is 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• PubChem CID: 122653170
• Molecular Formula: C19H17F6N7O
• Molecular Weight: 473.38 g/mol
• Exact Mass: 473.14
• IUPAC Name: 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine
• SMILES: COCCCNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1
• InChI: InChI=1S/C19H17F6N7O/c1-33-9-3-7-27-16-30-15(12-4-2-5-13(29-12)18(20,21)22)31-17(32-16)28-11-6-8-26-14(10-11)19(23,24)25/h2,4-6,8,10H,3,7,9H2,1H3,(H2,26,27,28,30,31,32)
• InChIKey: YAVDVARFWYKQEU-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 97.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.38
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine (CID 122653170) is 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is COCCCNc1nc(Nc2ccnc(C(F)(F)F)c2)nc(-c2cccc(C(F)(F)F)n2)n1.

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

The InChIKey is YAVDVARFWYKQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N7O/c1-33-9-3-7-27-16-30-15(12-4-2-5-13(29-12)18(20,21)22)31-17(32-16)28-11-6-8-26-14(10-11)19(23,24)25/h2,4-6,8,10H,3,7,9H2,1H3,(H2,26,27,28,30,31,32).

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

4-N-(3-methoxypropyl)-2-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 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(3-methoxypropyl)-2-N-[2-(trifluoromethyl)-4-pyridinyl]-6-[6-(trifluoromethyl)-2-pyridinyl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 122653170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).