8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

C26H30N6O6 — CID 4195564

About 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione

8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4195564) has the molecular formula C26H30N6O6 and a molecular weight of 522.56 g/mol. Its IUPAC name is 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 4195564
• Molecular Formula: C26H30N6O6
• Molecular Weight: 522.56 g/mol
• Exact Mass: 522.22
• IUPAC Name: 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2ccc(OC)cc2)cc1
• InChI: InChI=1S/C26H30N6O6/c1-5-37-20-8-6-17(7-9-20)14-27-29-25-28-23-22(24(34)31(3)26(35)30(23)2)32(25)15-18(33)16-38-21-12-10-19(36-4)11-13-21/h6-14,18,33H,5,15-16H2,1-4H3,(H,28,29)
• InChIKey: QBTDVFAJCRTGGW-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 134.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.56
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione (CID 4195564) is 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is CCOc1ccc(C=NNc2nc3c(c(=O)n(C)c(=O)n3C)n2CC(O)COc2ccc(OC)cc2)cc1.

What is the InChIKey of 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is QBTDVFAJCRTGGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O6/c1-5-37-20-8-6-17(7-9-20)14-27-29-25-28-23-22(24(34)31(3)26(35)30(23)2)32(25)15-18(33)16-38-21-12-10-19(36-4)11-13-21/h6-14,18,33H,5,15-16H2,1-4H3,(H,28,29).

What are the key properties of 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione?

8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 522.56 g/mol, XLogP of 1.73, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4195564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).