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

C23H24N6O3 — CID 5163302

IUPAC1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCCOc1ccc(C=NNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C23H24N6O3/c1-4-32-18-12-10-16(11-13-18)14-24-26-22-25-20-19(27(22)2)21(30)29(23(31)28(20)3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,25,26)
InChIKeyMEKFYSVJEATGOT-UHFFFAOYSA-N
MW432.48 g/mol
LogP2.33
Rot. Bonds7

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

1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (PubChem CID 5163302) has the molecular formula C23H24N6O3 and a molecular weight of 432.48 g/mol. Its IUPAC name is 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
PubChem CID5163302
Molecular FormulaC23H24N6O3
Molecular Weight432.48 g/mol
Exact Mass432.19
IUPAC Name1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
SMILESCCOc1ccc(C=NNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1
InChIInChI=1S/C23H24N6O3/c1-4-32-18-12-10-16(11-13-18)14-24-26-22-25-20-19(27(22)2)21(30)29(23(31)28(20)3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,25,26)
InChIKeyMEKFYSVJEATGOT-UHFFFAOYSA-N
XLogP2.33
TPSA95.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

7-[(4-chlorophenyl)methyl]-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 171133723
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-benzyl-8-(4-ethoxyanilino)-1,3-dimethylpurine-2,6-dione
CID 988150
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
1-[(3-chlorophenyl)methyl]-8-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 1398394
1-[(3-chlorophenyl)methyl]-8-[(2E)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 6891887
8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
CID 6081480
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 1416639
8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethylpurine-2,6-dione
CID 4195564
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265
8-[2-[(4-ethoxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3783555

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The IUPAC name of 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione (CID 5163302) is 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione.
What is the SMILES notation for 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The canonical SMILES for 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is CCOc1ccc(C=NNc2nc3c(c(=O)n(Cc4ccccc4)c(=O)n3C)n2C)cc1.
What is the InChIKey of 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
The InChIKey is MEKFYSVJEATGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3/c1-4-32-18-12-10-16(11-13-18)14-24-26-22-25-20-19(27(22)2)21(30)29(23(31)28(20)3)15-17-8-6-5-7-9-17/h5-14H,4,15H2,1-3H3,(H,25,26).
What are the key properties of 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione?
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione has a molecular weight of 432.48 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione is sourced from PubChem (CID 5163302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).