4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

C21H22IN7O — CID 56697446

About 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine

4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 56697446) has the molecular formula C21H22IN7O and a molecular weight of 515.36 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 56697446
• Molecular Formula: C21H22IN7O
• Molecular Weight: 515.36 g/mol
• Exact Mass: 515.09
• IUPAC Name: 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: Ic1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C21H22IN7O/c22-18-8-6-17(7-9-18)15-24-28-20-25-19(23-14-16-4-2-1-3-5-16)26-21(27-20)29-10-12-30-13-11-29/h1-9,15H,10-14H2,(H2,23,25,26,27,28)/b24-15+
• InChIKey: HENWMRXJUNHCCC-BUVRLJJBSA-N
• XLogP: 3.37
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.36
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 56697446) is 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Ic1ccc(/C=N/Nc2nc(NCc3ccccc3)nc(N3CCOCC3)n2)cc1.

What is the InChIKey of 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The InChIKey is HENWMRXJUNHCCC-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H22IN7O/c22-18-8-6-17(7-9-18)15-24-28-20-25-19(23-14-16-4-2-1-3-5-16)26-21(27-20)29-10-12-30-13-11-29/h1-9,15H,10-14H2,(H2,23,25,26,27,28)/b24-15+.

What are the key properties of 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 515.36 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-2-N-[(E)-(4-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 56697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).