2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine

C25H24N8O4 — CID 171979304

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

2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (PubChem CID 171979304) has the molecular formula C25H24N8O4 and a molecular weight of 500.52 g/mol. Its IUPAC name is 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
• PubChem CID: 171979304
• Molecular Formula: C25H24N8O4
• Molecular Weight: 500.52 g/mol
• Exact Mass: 500.19
• IUPAC Name: 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine
• SMILES: COc1ccc2ccccc2c1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1
• InChI: InChI=1S/C25H24N8O4/c1-36-22-11-6-17-4-2-3-5-20(17)21(22)16-26-31-24-28-23(27-18-7-9-19(10-8-18)33(34)35)29-25(30-24)32-12-14-37-15-13-32/h2-11,16H,12-15H2,1H3,(H2,27,28,29,30,31)/b26-16+
• InChIKey: LWRLNXOVVUKLFE-WGOQTCKBSA-N
• XLogP: 3.97
• TPSA: 139.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.52
LogP ≤ 5	3.97
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 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine?

The IUPAC name of 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine (CID 171979304) is 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine.

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

The canonical SMILES for 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is COc1ccc2ccccc2c1/C=N/Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCOCC2)n1.

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

The InChIKey is LWRLNXOVVUKLFE-WGOQTCKBSA-N. The full InChI is InChI=1S/C25H24N8O4/c1-36-22-11-6-17-4-2-3-5-20(17)21(22)16-26-31-24-28-23(27-18-7-9-19(10-8-18)33(34)35)29-25(30-24)32-12-14-37-15-13-32/h2-11,16H,12-15H2,1H3,(H2,27,28,29,30,31)/b26-16+.

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

2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine has a molecular weight of 500.52 g/mol, XLogP of 3.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(E)-(2-methoxynaphthalen-1-yl)methylideneamino]-6-morpholin-4-yl-4-N-(4-nitrophenyl)-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 171979304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).