N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

C26H30N8O6 — CID 124542905

About N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine

N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (PubChem CID 124542905) has the molecular formula C26H30N8O6 and a molecular weight of 550.58 g/mol. Its IUPAC name is N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

Molecular Properties

• Compound Name: N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
• PubChem CID: 124542905
• Molecular Formula: C26H30N8O6
• Molecular Weight: 550.58 g/mol
• Exact Mass: 550.23
• IUPAC Name: N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
• SMILES: COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C26H30N8O6/c1-37-23-16-19(6-7-22(23)40-18-20-4-2-3-5-21(20)34(35)36)17-27-31-24-28-25(32-8-12-38-13-9-32)30-26(29-24)33-10-14-39-15-11-33/h2-7,16-17H,8-15,18H2,1H3,(H,28,29,30,31)/b27-17-
• InChIKey: QMNSFATYKJZPIQ-PKAZHMFMSA-N
• XLogP: 2.49
• TPSA: 149.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.58
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

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 N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine?

The IUPAC name of N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine (CID 124542905) is N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine.

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

The canonical SMILES for N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is COc1cc(/C=N\Nc2nc(N3CCOCC3)nc(N3CCOCC3)n2)ccc1OCc1ccccc1[N+](=O)[O-].

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

The InChIKey is QMNSFATYKJZPIQ-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H30N8O6/c1-37-23-16-19(6-7-22(23)40-18-20-4-2-3-5-21(20)34(35)36)17-27-31-24-28-25(32-8-12-38-13-9-32)30-26(29-24)33-10-14-39-15-11-33/h2-7,16-17H,8-15,18H2,1H3,(H,28,29,30,31)/b27-17-.

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

N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine has a molecular weight of 550.58 g/mol, XLogP of 2.49, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z)-[3-methoxy-4-[(2-nitrophenyl)methoxy]phenyl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 124542905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).