6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride

C23H21ClF3N7O2 — CID 90484442

About 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 90484442) has the molecular formula C23H21ClF3N7O2 and a molecular weight of 519.92 g/mol. Its IUPAC name is 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

• Compound Name: 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
• PubChem CID: 90484442
• Molecular Formula: C23H21ClF3N7O2
• Molecular Weight: 519.92 g/mol
• Exact Mass: 519.14
• IUPAC Name: 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3C(F)(F)F)n2)cc1.Cl
• InChI: InChI=1S/C23H20F3N7O2.ClH/c1-34-17-10-8-16(9-11-17)29-21-30-20(27-14-18-6-4-12-35-18)31-22(32-21)33-28-13-15-5-2-3-7-19(15)23(24,25)26;/h2-13H,14H2,1H3,(H3,27,29,30,31,32,33);1H/b28-13+
• InChIKey: VSAYEMIXTXYNAQ-SLSLNKSHSA-N
• XLogP: 5.72
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.92
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'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-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The IUPAC name of 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 90484442) is 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride.

What is the SMILES notation for 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The canonical SMILES for 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride is COc1ccc(Nc2nc(NCc3ccco3)nc(N/N=C/c3ccccc3C(F)(F)F)n2)cc1.Cl.

What is the InChIKey of 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The InChIKey is VSAYEMIXTXYNAQ-SLSLNKSHSA-N. The full InChI is InChI=1S/C23H20F3N7O2.ClH/c1-34-17-10-8-16(9-11-17)29-21-30-20(27-14-18-6-4-12-35-18)31-22(32-21)33-28-13-15-5-2-3-7-19(15)23(24,25)26;/h2-13H,14H2,1H3,(H3,27,29,30,31,32,33);1H/b28-13+;.

What are the key properties of 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride?

6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 519.92 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-2-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 90484442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).