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

C20H19ClIN7O — CID 3959096

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

4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3959096) has the molecular formula C20H19ClIN7O and a molecular weight of 535.78 g/mol. Its IUPAC name is 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3959096
• Molecular Formula: C20H19ClIN7O
• Molecular Weight: 535.78 g/mol
• Exact Mass: 535.04
• IUPAC Name: 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: Clc1ccc(Nc2nc(NN=Cc3cccc(I)c3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C20H19ClIN7O/c21-15-4-6-17(7-5-15)24-18-25-19(27-20(26-18)29-8-10-30-11-9-29)28-23-13-14-2-1-3-16(22)12-14/h1-7,12-13H,8-11H2,(H2,24,25,26,27,28)
• InChIKey: NGBZLGRUFHBLBI-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 87.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.78
LogP ≤ 5	4.16
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-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3959096) is 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Clc1ccc(Nc2nc(NN=Cc3cccc(I)c3)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is NGBZLGRUFHBLBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClIN7O/c21-15-4-6-17(7-5-15)24-18-25-19(27-20(26-18)29-8-10-30-11-9-29)28-23-13-14-2-1-3-16(22)12-14/h1-7,12-13H,8-11H2,(H2,24,25,26,27,28).

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

4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 535.78 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-(4-chlorophenyl)-2-N-[(3-iodophenyl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3959096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).