8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C22H20BrClN6O4 — CID 136815721

About 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136815721) has the molecular formula C22H20BrClN6O4 and a molecular weight of 547.80 g/mol. Its IUPAC name is 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 136815721
• Molecular Formula: C22H20BrClN6O4
• Molecular Weight: 547.80 g/mol
• Exact Mass: 546.04
• IUPAC Name: 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: COc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(Br)c1O
• InChI: InChI=1S/C22H20BrClN6O4/c1-28-19-17(20(32)29(2)22(28)33)30(11-13-6-4-5-7-15(13)24)21(26-19)27-25-10-12-8-14(23)18(31)16(9-12)34-3/h4-10,31H,11H2,1-3H3,(H,26,27)/b25-10-
• InChIKey: SSUKCSANOVXGAU-MRUKODCESA-N
• XLogP: 3.06
• TPSA: 115.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.80
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_B(215)', '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-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 136815721) is 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is COc1cc(/C=N\Nc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccccc2Cl)cc(Br)c1O.

What is the InChIKey of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is SSUKCSANOVXGAU-MRUKODCESA-N. The full InChI is InChI=1S/C22H20BrClN6O4/c1-28-19-17(20(32)29(2)22(28)33)30(11-13-6-4-5-7-15(13)24)21(26-19)27-25-10-12-8-14(23)18(31)16(9-12)34-3/h4-10,31H,11H2,1-3H3,(H,26,27)/b25-10-.

What are the key properties of 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 547.80 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(2Z)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylidene]hydrazinyl]-7-[(2-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136815721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).