2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

C29H30FN7O3 — CID 98078340

About 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine

2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 98078340) has the molecular formula C29H30FN7O3 and a molecular weight of 543.60 g/mol. Its IUPAC name is 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 98078340
• Molecular Formula: C29H30FN7O3
• Molecular Weight: 543.60 g/mol
• Exact Mass: 543.24
• IUPAC Name: 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: CCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1
• InChI: InChI=1S/C29H30FN7O3/c1-2-39-26-18-22(10-13-25(26)40-20-21-8-11-23(30)12-9-21)19-31-36-28-33-27(32-24-6-4-3-5-7-24)34-29(35-28)37-14-16-38-17-15-37/h3-13,18-19H,2,14-17,20H2,1H3,(H2,32,33,34,35,36)/b31-19-
• InChIKey: SJBNQDJATVXRMA-DXJNIWACSA-N
• XLogP: 5.01
• TPSA: 106.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.60
LogP ≤ 5	5.01
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-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 98078340) is 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine.

What is the SMILES notation for 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The canonical SMILES for 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is CCOc1cc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)ccc1OCc1ccc(F)cc1.

What is the InChIKey of 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

The InChIKey is SJBNQDJATVXRMA-DXJNIWACSA-N. The full InChI is InChI=1S/C29H30FN7O3/c1-2-39-26-18-22(10-13-25(26)40-20-21-8-11-23(30)12-9-21)19-31-36-28-33-27(32-24-6-4-3-5-7-24)34-29(35-28)37-14-16-38-17-15-37/h3-13,18-19H,2,14-17,20H2,1H3,(H2,32,33,34,35,36)/b31-19-.

What are the key properties of 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine?

2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 543.60 g/mol, XLogP of 5.01, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(Z)-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-6-morpholin-4-yl-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 98078340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).