8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

C22H22N6O4 — CID 3818589

IUPAC8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H22N6O4/c1-13-4-6-14(7-5-13)12-28-18-19(26(2)22(32)27(3)20(18)31)24-21(28)25-23-11-15-8-9-16(29)10-17(15)30/h4-11,29-30H,12H2,1-3H3,(H,24,25)
InChIKeyVHHRYWYFHMOPCT-UHFFFAOYSA-N
MW434.46 g/mol
LogP1.65
Rot. Bonds5

About 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione

8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 3818589) has the molecular formula C22H22N6O4 and a molecular weight of 434.46 g/mol. Its IUPAC name is 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID3818589
Molecular FormulaC22H22N6O4
Molecular Weight434.46 g/mol
Exact Mass434.17
IUPAC Name8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C22H22N6O4/c1-13-4-6-14(7-5-13)12-28-18-19(26(2)22(32)27(3)20(18)31)24-21(28)25-23-11-15-8-9-16(29)10-17(15)30/h4-11,29-30H,12H2,1-3H3,(H,24,25)
InChIKeyVHHRYWYFHMOPCT-UHFFFAOYSA-N
XLogP1.65
TPSA126.67 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.46
LogP ≤ 51.65
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'}

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Related Compounds

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
7-benzyl-8-[(2Z)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136911299
8-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136767137
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-[(4-fluorophenyl)methyl]-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3821375
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
8-[(2Z)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136847413
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 135580283
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576

Frequently Asked Questions

What is the IUPAC name of 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione (CID 3818589) is 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(NN=Cc3ccc(O)cc3O)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is VHHRYWYFHMOPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4/c1-13-4-6-14(7-5-13)12-28-18-19(26(2)22(32)27(3)20(18)31)24-21(28)25-23-11-15-8-9-16(29)10-17(15)30/h4-11,29-30H,12H2,1-3H3,(H,24,25).
What are the key properties of 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 434.46 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 3818589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).