8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C23H24N6O2 — CID 18291528

IUPAC8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H24N6O2/c1-15-10-11-16(2)18(12-15)14-29-19-20(27(3)23(31)28(4)21(19)30)25-22(29)26-24-13-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,25,26)/b24-13+
InChIKeyNWADCEBDCFTLLN-ZMOGYAJESA-N
MW416.49 g/mol
LogP2.54
Rot. Bonds5

About 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione

8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 18291528) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
PubChem CID18291528
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
SMILESCc1ccc(C)c(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1
InChIInChI=1S/C23H24N6O2/c1-15-10-11-16(2)18(12-15)14-29-19-20(27(3)23(31)28(4)21(19)30)25-22(29)26-24-13-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,25,26)/b24-13+
InChIKeyNWADCEBDCFTLLN-ZMOGYAJESA-N
XLogP2.54
TPSA86.21 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
8-[(2Z)-2-[(4-bromophenyl)methylidene]hydrazinyl]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 25334743
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3807859
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
8-[2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)purine-2,6-dione
CID 3600648
7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-[2-(pyridin-4-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 4308825
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
7-[(4-fluorophenyl)methyl]-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3821375
8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3818589
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-[(2-chlorophenyl)methyl]-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136824001

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 18291528) is 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione is Cc1ccc(C)c(Cn2c(N/N=C/c3ccccc3)nc3c2c(=O)n(C)c(=O)n3C)c1.
What is the InChIKey of 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is NWADCEBDCFTLLN-ZMOGYAJESA-N. The full InChI is InChI=1S/C23H24N6O2/c1-15-10-11-16(2)18(12-15)14-29-19-20(27(3)23(31)28(4)21(19)30)25-22(29)26-24-13-17-8-6-5-7-9-17/h5-13H,14H2,1-4H3,(H,25,26)/b24-13+.
What are the key properties of 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione?
8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 416.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 18291528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).