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

C22H22BrN7O3 — CID 3110848

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

4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (PubChem CID 3110848) has the molecular formula C22H22BrN7O3 and a molecular weight of 512.37 g/mol. Its IUPAC name is 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 3110848
• Molecular Formula: C22H22BrN7O3
• Molecular Weight: 512.37 g/mol
• Exact Mass: 511.10
• IUPAC Name: 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine
• SMILES: Brc1cc2c(cc1C=NNc1nc(NCc3ccccc3)nc(N3CCOCC3)n1)OCO2
• InChI: InChI=1S/C22H22BrN7O3/c23-17-11-19-18(32-14-33-19)10-16(17)13-25-29-21-26-20(24-12-15-4-2-1-3-5-15)27-22(28-21)30-6-8-31-9-7-30/h1-5,10-11,13H,6-9,12,14H2,(H2,24,26,27,28,29)
• InChIKey: ODBWVOYCXCISMV-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.37
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine (CID 3110848) is 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is Brc1cc2c(cc1C=NNc1nc(NCc3ccccc3)nc(N3CCOCC3)n1)OCO2.

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

The InChIKey is ODBWVOYCXCISMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrN7O3/c23-17-11-19-18(32-14-33-19)10-16(17)13-25-29-21-26-20(24-12-15-4-2-1-3-5-15)27-22(28-21)30-6-8-31-9-7-30/h1-5,10-11,13H,6-9,12,14H2,(H2,24,26,27,28,29).

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

4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 512.37 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-benzyl-2-N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 3110848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).