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

C27H26N8O4 — CID 6260475

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

6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine (PubChem CID 6260475) has the molecular formula C27H26N8O4 and a molecular weight of 526.56 g/mol. Its IUPAC name is 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
• PubChem CID: 6260475
• Molecular Formula: C27H26N8O4
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.21
• IUPAC Name: 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine
• SMILES: O=[N+]([O-])c1ccccc1COc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1
• InChI: InChI=1S/C27H26N8O4/c36-35(37)24-9-5-4-6-21(24)19-39-23-12-10-20(11-13-23)18-28-33-26-30-25(29-22-7-2-1-3-8-22)31-27(32-26)34-14-16-38-17-15-34/h1-13,18H,14-17,19H2,(H2,29,30,31,32,33)/b28-18-
• InChIKey: CLFYZKVCWMKXMV-VEILYXNESA-N
• XLogP: 4.39
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine (CID 6260475) is 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine is O=[N+]([O-])c1ccccc1COc1ccc(/C=N\Nc2nc(Nc3ccccc3)nc(N3CCOCC3)n2)cc1.

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

The InChIKey is CLFYZKVCWMKXMV-VEILYXNESA-N. The full InChI is InChI=1S/C27H26N8O4/c36-35(37)24-9-5-4-6-21(24)19-39-23-12-10-20(11-13-23)18-28-33-26-30-25(29-22-7-2-1-3-8-22)31-27(32-26)34-14-16-38-17-15-34/h1-13,18H,14-17,19H2,(H2,29,30,31,32,33)/b28-18-.

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

6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine has a molecular weight of 526.56 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-morpholin-4-yl-2-N-[(Z)-[4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4-N-phenyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 6260475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).