6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine

C21H19F6N7O3 — CID 25260696

About 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine

6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 25260696) has the molecular formula C21H19F6N7O3 and a molecular weight of 531.42 g/mol. Its IUPAC name is 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

• Compound Name: 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
• PubChem CID: 25260696
• Molecular Formula: C21H19F6N7O3
• Molecular Weight: 531.42 g/mol
• Exact Mass: 531.15
• IUPAC Name: 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine
• SMILES: COCCNc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1
• InChI: InChI=1S/C21H19F6N7O3/c1-35-11-10-28-17-31-18(30-14-4-8-16(9-5-14)37-21(25,26)27)33-19(32-17)34-29-12-13-2-6-15(7-3-13)36-20(22,23)24/h2-9,12H,10-11H2,1H3,(H3,28,30,31,32,33,34)/b29-12+
• InChIKey: LDQODUWWACUWCD-XKJRVUDJSA-N
• XLogP: 4.92
• TPSA: 114.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The IUPAC name of 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 25260696) is 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine.

What is the SMILES notation for 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The canonical SMILES for 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is COCCNc1nc(N/N=C/c2ccc(OC(F)(F)F)cc2)nc(Nc2ccc(OC(F)(F)F)cc2)n1.

What is the InChIKey of 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

The InChIKey is LDQODUWWACUWCD-XKJRVUDJSA-N. The full InChI is InChI=1S/C21H19F6N7O3/c1-35-11-10-28-17-31-18(30-14-4-8-16(9-5-14)37-21(25,26)27)33-19(32-17)34-29-12-13-2-6-15(7-3-13)36-20(22,23)24/h2-9,12H,10-11H2,1H3,(H3,28,30,31,32,33,34)/b29-12+.

What are the key properties of 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine?

6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 531.42 g/mol, XLogP of 4.92, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(2-methoxyethyl)-4-N-[4-(trifluoromethoxy)phenyl]-2-N-[(E)-[4-(trifluoromethoxy)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 25260696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).