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

C21H19ClN6O4 — CID 136762272

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

7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136762272) has the molecular formula C21H19ClN6O4 and a molecular weight of 454.87 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 136762272
• Molecular Formula: C21H19ClN6O4
• Molecular Weight: 454.87 g/mol
• Exact Mass: 454.12
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
• SMILES: Cn1c(=O)c2c(nc(N/N=C\c3ccc(O)cc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C21H19ClN6O4/c1-26-18-17(19(31)27(2)21(26)32)28(11-12-3-6-14(22)7-4-12)20(24-18)25-23-10-13-5-8-15(29)9-16(13)30/h3-10,29-30H,11H2,1-2H3,(H,24,25)/b23-10-
• InChIKey: UGZMJLGPZGXCJC-RMORIDSASA-N
• XLogP: 1.99
• TPSA: 126.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.87
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'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 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 136762272) is 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

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

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C\c3ccc(O)cc3O)n2Cc2ccc(Cl)cc2)n(C)c1=O.

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

The InChIKey is UGZMJLGPZGXCJC-RMORIDSASA-N. The full InChI is InChI=1S/C21H19ClN6O4/c1-26-18-17(19(31)27(2)21(26)32)28(11-12-3-6-14(22)7-4-12)20(24-18)25-23-10-13-5-8-15(29)9-16(13)30/h3-10,29-30H,11H2,1-2H3,(H,24,25)/b23-10-.

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

7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 454.87 g/mol, XLogP of 1.99, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136762272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).