8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

C25H21BrN6O3 — CID 136675965

About 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (PubChem CID 136675965) has the molecular formula C25H21BrN6O3 and a molecular weight of 533.39 g/mol. Its IUPAC name is 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
• PubChem CID: 136675965
• Molecular Formula: C25H21BrN6O3
• Molecular Weight: 533.39 g/mol
• Exact Mass: 532.09
• IUPAC Name: 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N/N=C\c3cc(Br)ccc3O)n2Cc2cccc3ccccc23)n(C)c1=O
• InChI: InChI=1S/C25H21BrN6O3/c1-30-22-21(23(34)31(2)25(30)35)32(14-16-8-5-7-15-6-3-4-9-19(15)16)24(28-22)29-27-13-17-12-18(26)10-11-20(17)33/h3-13,33H,14H2,1-2H3,(H,28,29)/b27-13-
• InChIKey: ODBIGPWNMPINOJ-WKIKZPBSSA-N
• XLogP: 3.55
• TPSA: 106.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.39
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?

The IUPAC name of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione (CID 136675965) is 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione.

What is the SMILES notation for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?

The canonical SMILES for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C\c3cc(Br)ccc3O)n2Cc2cccc3ccccc23)n(C)c1=O.

What is the InChIKey of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?

The InChIKey is ODBIGPWNMPINOJ-WKIKZPBSSA-N. The full InChI is InChI=1S/C25H21BrN6O3/c1-30-22-21(23(34)31(2)25(30)35)32(14-16-8-5-7-15-6-3-4-9-19(15)16)24(28-22)29-27-13-17-12-18(26)10-11-20(17)33/h3-13,33H,14H2,1-2H3,(H,28,29)/b27-13-.

What are the key properties of 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione?

8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione has a molecular weight of 533.39 g/mol, XLogP of 3.55, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione is sourced from PubChem (CID 136675965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).