8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

C22H23N6O4+ — CID 137265900

IUPAC8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N/N=C/c3ccc(O)cc3O)=[N+]2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H22N6O4/c1-26-19-18(20(31)27(2)22(26)32)28(11-10-14-6-4-3-5-7-14)21(24-19)25-23-13-15-8-9-16(29)12-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H2,23,29,30)/p+1
InChIKeyOVQVEXYJJIMRIN-UHFFFAOYSA-O
MW435.46 g/mol
LogP0.94
Rot. Bonds5

About 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione

8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (PubChem CID 137265900) has the molecular formula C22H23N6O4+ and a molecular weight of 435.46 g/mol. Its IUPAC name is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
PubChem CID137265900
Molecular FormulaC22H23N6O4+
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
SMILESCN1C(=O)C2C(=NC(N/N=C/c3ccc(O)cc3O)=[N+]2CCc2ccccc2)N(C)C1=O
InChIInChI=1S/C22H22N6O4/c1-26-19-18(20(31)27(2)22(26)32)28(11-10-14-6-4-3-5-7-14)21(24-19)25-23-13-15-8-9-16(29)12-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H2,23,29,30)/p+1
InChIKeyOVQVEXYJJIMRIN-UHFFFAOYSA-O
XLogP0.94
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-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

8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156590038
8-[(2E)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 156589696
8-(ethylamino)-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione
CID 78204650
8-[(2E)-2-[(5-bromo-2-hydroxyphenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 156592841
1,3-dimethyl-7-[(2-methylphenyl)methyl]-8-[(2E)-2-[(4-methylphenyl)methylidene]hydrazinyl]-5H-purin-7-ium-2,6-dione
CID 156590091
ethyl 4-[[1,3-dimethyl-2,6-dioxo-7-(2-phenylethyl)-5H-purin-7-ium-8-yl]methyl]piperazine-1-carboxylate
CID 74732338
8-[(dibenzylamino)methyl]-7-(3-hydroxypropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 74740420
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
6-benzyl-3-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-4H-1,2,4-triazin-5-one
CID 135520951
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
4-[[(1-methylbenzimidazol-2-yl)hydrazinylidene]methyl]benzene-1,3-diol
CID 3634846
7-benzyl-8-ethylsulfanyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78207906

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The IUPAC name of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione (CID 137265900) is 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is CN1C(=O)C2C(=NC(N/N=C/c3ccc(O)cc3O)=[N+]2CCc2ccccc2)N(C)C1=O.
What is the InChIKey of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
The InChIKey is OVQVEXYJJIMRIN-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H22N6O4/c1-26-19-18(20(31)27(2)22(26)32)28(11-10-14-6-4-3-5-7-14)21(24-19)25-23-13-15-8-9-16(29)12-17(15)30/h3-9,12-13,18H,10-11H2,1-2H3,(H2,23,29,30)/p+1.
What are the key properties of 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione?
8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione has a molecular weight of 435.46 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-(2-phenylethyl)-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 137265900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).