[4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

C22H29N7O4 — CID 6010869

About [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate

[4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (PubChem CID 6010869) has the molecular formula C22H29N7O4 and a molecular weight of 455.52 g/mol. Its IUPAC name is [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

Molecular Properties

• Compound Name: [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
• PubChem CID: 6010869
• Molecular Formula: C22H29N7O4
• Molecular Weight: 455.52 g/mol
• Exact Mass: 455.23
• IUPAC Name: [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate
• SMILES: COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1OC(C)=O
• InChI: InChI=1S/C22H29N7O4/c1-15(30)33-19-17(31-2)12-16(13-18(19)32-3)14-23-27-20-24-21(28-8-4-5-9-28)26-22(25-20)29-10-6-7-11-29/h12-14H,4-11H2,1-3H3,(H,24,25,26,27)/b23-14-
• InChIKey: UVVOMALNABLRCW-UCQKPKSFSA-N
• XLogP: 2.46
• TPSA: 114.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.52
LogP ≤ 5	2.46
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The IUPAC name of [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate (CID 6010869) is [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate.

What is the SMILES notation for [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The canonical SMILES for [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is COc1cc(/C=N\Nc2nc(N3CCCC3)nc(N3CCCC3)n2)cc(OC)c1OC(C)=O.

What is the InChIKey of [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

The InChIKey is UVVOMALNABLRCW-UCQKPKSFSA-N. The full InChI is InChI=1S/C22H29N7O4/c1-15(30)33-19-17(31-2)12-16(13-18(19)32-3)14-23-27-20-24-21(28-8-4-5-9-28)26-22(25-20)29-10-6-7-11-29/h12-14H,4-11H2,1-3H3,(H,24,25,26,27)/b23-14-.

What are the key properties of [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate?

[4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate has a molecular weight of 455.52 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(Z)-[(4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-yl)hydrazinylidene]methyl]-2,6-dimethoxyphenyl] acetate is sourced from PubChem (CID 6010869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).