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

C25H22BrN7O3 — CID 171978881

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

2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 171978881) has the molecular formula C25H22BrN7O3 and a molecular weight of 548.40 g/mol. Its IUPAC name is 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine
• PubChem CID: 171978881
• Molecular Formula: C25H22BrN7O3
• Molecular Weight: 548.40 g/mol
• Exact Mass: 547.10
• IUPAC Name: 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine
• SMILES: Brc1cc2c(cc1/C=N/Nc1nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n1)OCO2
• InChI: InChI=1S/C25H22BrN7O3/c26-19-13-22-21(35-15-36-22)12-17(19)14-27-32-24-29-23(30-25(31-24)33-8-10-34-11-9-33)28-20-7-3-5-16-4-1-2-6-18(16)20/h1-7,12-14H,8-11,15H2,(H2,28,29,30,31,32)/b27-14+
• InChIKey: JQUZTRYMKIDLAY-MZJWZYIUSA-N
• XLogP: 4.54
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.40
LogP ≤ 5	4.54
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 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine (CID 171978881) is 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine is Brc1cc2c(cc1/C=N/Nc1nc(Nc3cccc4ccccc34)nc(N3CCOCC3)n1)OCO2.

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

The InChIKey is JQUZTRYMKIDLAY-MZJWZYIUSA-N. The full InChI is InChI=1S/C25H22BrN7O3/c26-19-13-22-21(35-15-36-22)12-17(19)14-27-32-24-29-23(30-25(31-24)33-8-10-34-11-9-33)28-20-7-3-5-16-4-1-2-6-18(16)20/h1-7,12-14H,8-11,15H2,(H2,28,29,30,31,32)/b27-14+.

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

2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 548.40 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-6-morpholin-4-yl-4-N-naphthalen-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171978881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).