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

C22H20Cl3N7O2 — CID 91962050

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

2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride (PubChem CID 91962050) has the molecular formula C22H20Cl3N7O2 and a molecular weight of 520.81 g/mol. Its IUPAC name is 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
• PubChem CID: 91962050
• Molecular Formula: C22H20Cl3N7O2
• Molecular Weight: 520.81 g/mol
• Exact Mass: 519.07
• IUPAC Name: 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride
• SMILES: COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccc(Cl)cc3Cl)n2)cc1.Cl
• InChI: InChI=1S/C22H19Cl2N7O2.ClH/c1-32-17-8-6-16(7-9-17)27-21-28-20(25-13-18-3-2-10-33-18)29-22(30-21)31-26-12-14-4-5-15(23)11-19(14)24;/h2-12H,13H2,1H3,(H3,25,27,28,29,30,31);1H
• InChIKey: RTNFAEULWDDGFK-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 109.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.81
LogP ≤ 5	6.00
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 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride?

The IUPAC name of 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride (CID 91962050) is 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride.

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

The canonical SMILES for 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is COc1ccc(Nc2nc(NCc3ccco3)nc(NN=Cc3ccc(Cl)cc3Cl)n2)cc1.Cl.

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

The InChIKey is RTNFAEULWDDGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N7O2.ClH/c1-32-17-8-6-16(7-9-17)27-21-28-20(25-13-18-3-2-10-33-18)29-22(30-21)31-26-12-14-4-5-15(23)11-19(14)24;/h2-12H,13H2,1H3,(H3,25,27,28,29,30,31);1H.

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

2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride has a molecular weight of 520.81 g/mol, XLogP of 6.00, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(2,4-dichlorophenyl)methylideneamino]-6-N-(furan-2-ylmethyl)-4-N-(4-methoxyphenyl)-1,3,5-triazine-2,4,6-triamine;hydrochloride is sourced from PubChem (CID 91962050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).