7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

C21H20N6O3 — CID 136911299

IUPAC7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H20N6O3/c1-25-18-17(19(29)26(2)21(25)30)27(13-14-8-4-3-5-9-14)20(23-18)24-22-12-15-10-6-7-11-16(15)28/h3-12,28H,13H2,1-2H3,(H,23,24)/b22-12-
InChIKeyKBQZYWAIAVYWDT-UUYOSTAYSA-N
MW404.43 g/mol
LogP1.63
Rot. Bonds5

About 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 136911299) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
PubChem CID136911299
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C21H20N6O3/c1-25-18-17(19(29)26(2)21(25)30)27(13-14-8-4-3-5-9-14)20(23-18)24-22-12-15-10-6-7-11-16(15)28/h3-12,28H,13H2,1-2H3,(H,23,24)/b22-12-
InChIKeyKBQZYWAIAVYWDT-UUYOSTAYSA-N
XLogP1.63
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3818589
7-[(4-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136762272
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
7-[(2-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136824001
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
8-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136767137
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 136675965
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-[(4-chlorophenyl)methyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3829433
7-[(4-fluorophenyl)methyl]-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 136671398

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 136911299) is 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(N/N=C\c3ccccc3O)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is KBQZYWAIAVYWDT-UUYOSTAYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-25-18-17(19(29)26(2)21(25)30)27(13-14-8-4-3-5-9-14)20(23-18)24-22-12-15-10-6-7-11-16(15)28/h3-12,28H,13H2,1-2H3,(H,23,24)/b22-12-.
What are the key properties of 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 404.43 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 136911299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).