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

C31H27Br2N7O2 — CID 50870674

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

2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 50870674) has the molecular formula C31H27Br2N7O2 and a molecular weight of 689.41 g/mol. Its IUPAC name is 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 50870674
• Molecular Formula: C31H27Br2N7O2
• Molecular Weight: 689.41 g/mol
• Exact Mass: 687.06
• IUPAC Name: 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: Brc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1OCc1cccc2ccccc12
• InChI: InChI=1S/C31H27Br2N7O2/c32-26-17-21(18-27(33)28(26)42-20-23-9-6-8-22-7-4-5-12-25(22)23)19-34-39-30-36-29(35-24-10-2-1-3-11-24)37-31(38-30)40-13-15-41-16-14-40/h1-12,17-19H,13-16,20H2,(H2,35,36,37,38,39)/b34-19+
• InChIKey: XUQYKIIRPZZBOJ-ALQBTCKLSA-N
• XLogP: 7.16
• TPSA: 96.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.41
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
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-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 50870674) is 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is Brc1cc(/C=N/Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc(Br)c1OCc1cccc2ccccc12.

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

The InChIKey is XUQYKIIRPZZBOJ-ALQBTCKLSA-N. The full InChI is InChI=1S/C31H27Br2N7O2/c32-26-17-21(18-27(33)28(26)42-20-23-9-6-8-22-7-4-5-12-25(22)23)19-34-39-30-36-29(35-24-10-2-1-3-11-24)37-31(38-30)40-13-15-41-16-14-40/h1-12,17-19H,13-16,20H2,(H2,35,36,37,38,39)/b34-19+.

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

2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 689.41 g/mol, XLogP of 7.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-[3,5-dibromo-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 50870674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).