2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

C25H34N8O4 — CID 126200051

About 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone

2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (PubChem CID 126200051) has the molecular formula C25H34N8O4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

Molecular Properties

• Compound Name: 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
• PubChem CID: 126200051
• Molecular Formula: C25H34N8O4
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.27
• IUPAC Name: 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone
• SMILES: COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)N1CCOCC1
• InChI: InChI=1S/C25H34N8O4/c1-35-21-16-19(6-7-20(21)37-18-22(34)31-12-14-36-15-13-31)17-26-30-23-27-24(32-8-2-3-9-32)29-25(28-23)33-10-4-5-11-33/h6-7,16-17H,2-5,8-15,18H2,1H3,(H,27,28,29,30)/b26-17+
• InChIKey: FPIWEBWIFKFLOD-YZSQISJMSA-N
• XLogP: 1.76
• TPSA: 117.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The IUPAC name of 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone (CID 126200051) is 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone.

What is the SMILES notation for 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The canonical SMILES for 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is COc1cc(/C=N/Nc2nc(N3CCCC3)nc(N3CCCC3)n2)ccc1OCC(=O)N1CCOCC1.

What is the InChIKey of 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

The InChIKey is FPIWEBWIFKFLOD-YZSQISJMSA-N. The full InChI is InChI=1S/C25H34N8O4/c1-35-21-16-19(6-7-20(21)37-18-22(34)31-12-14-36-15-13-31)17-26-30-23-27-24(32-8-2-3-9-32)29-25(28-23)33-10-4-5-11-33/h6-7,16-17H,2-5,8-15,18H2,1H3,(H,27,28,29,30)/b26-17+.

What are the key properties of 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone?

2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone has a molecular weight of 510.60 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(E)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2-methoxyphenoxy]-1-morpholin-4-ylethanone is sourced from PubChem (CID 126200051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).