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

C21H20N6O4 — CID 135949622

IUPAC1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N/N=C\c2ccc(O)cc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H20N6O4/c1-25-17-18(23-20(25)24-22-11-14-8-9-15(28)10-16(14)29)26(2)21(31)27(19(17)30)12-13-6-4-3-5-7-13/h3-11,28-29H,12H2,1-2H3,(H,23,24)/b22-11-
InChIKeyWWPUQPRTEYLELQ-JJFYIABZSA-N
MW420.43 g/mol
LogP1.34
Rot. Bonds5

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

1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 135949622) has the molecular formula C21H20N6O4 and a molecular weight of 420.43 g/mol. Its IUPAC name is 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
PubChem CID135949622
Molecular FormulaC21H20N6O4
Molecular Weight420.43 g/mol
Exact Mass420.15
IUPAC Name1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCn1c(N/N=C\c2ccc(O)cc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C
InChIInChI=1S/C21H20N6O4/c1-25-17-18(23-20(25)24-22-11-14-8-9-15(28)10-16(14)29)26(2)21(31)27(19(17)30)12-13-6-4-3-5-7-13/h3-11,28-29H,12H2,1-2H3,(H,23,24)/b22-11-
InChIKeyWWPUQPRTEYLELQ-JJFYIABZSA-N
XLogP1.34
TPSA126.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}

Analyze 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
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-[(2-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136824001
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
1-[(3-chlorophenyl)methyl]-8-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 6891887
1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 1398394
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135614250
8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 6081480
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (CID 135949622) is 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is Cn1c(N/N=C\c2ccc(O)cc2O)nc2c1c(=O)n(Cc1ccccc1)c(=O)n2C.
What is the InChIKey of 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is WWPUQPRTEYLELQ-JJFYIABZSA-N. The full InChI is InChI=1S/C21H20N6O4/c1-25-17-18(23-20(25)24-22-11-14-8-9-15(28)10-16(14)29)26(2)21(31)27(19(17)30)12-13-6-4-3-5-7-13/h3-11,28-29H,12H2,1-2H3,(H,23,24)/b22-11-.
What are the key properties of 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 420.43 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 135949622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).