8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione

C20H20N6O3 — CID 6081480

IUPAC8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc(N/N=C\c4ccco4)n3C)n(C)c2=O)cc1
InChIInChI=1S/C20H20N6O3/c1-13-6-8-14(9-7-13)12-26-18(27)16-17(25(3)20(26)28)22-19(24(16)2)23-21-11-15-5-4-10-29-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-
InChIKeyKLMXBGYSBPSXAJ-NHDPSOOVSA-N
MW392.42 g/mol
LogP1.83
Rot. Bonds5

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

8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione (PubChem CID 6081480) has the molecular formula C20H20N6O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
PubChem CID6081480
Molecular FormulaC20H20N6O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione
SMILESCc1ccc(Cn2c(=O)c3c(nc(N/N=C\c4ccco4)n3C)n(C)c2=O)cc1
InChIInChI=1S/C20H20N6O3/c1-13-6-8-14(9-7-13)12-26-18(27)16-17(25(3)20(26)28)22-19(24(16)2)23-21-11-15-5-4-10-29-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-
InChIKeyKLMXBGYSBPSXAJ-NHDPSOOVSA-N
XLogP1.83
TPSA99.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 51.83
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'}

Analyze 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione with MolForge

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Related Compounds

3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-(propylamino)purine-2,6-dione
CID 18593301
1-benzyl-8-[(2Z)-2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 135949622
1-benzyl-8-[2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-3,7-dimethylpurine-2,6-dione
CID 5163302
8-[2-[(2,4-dihydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3818589
2-[3,7-dimethyl-1-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanylacetohydrazide
CID 27370851
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-[(2Z)-2-[(2-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 136767137
1-[(2-chlorophenyl)methyl]-3,7-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 1416639
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265
7-[(4-chlorophenyl)methyl]-8-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3778925
3,7-dimethyl-1-[(4-methylphenyl)methyl]-8-morpholin-4-ylpurine-2,6-dione
CID 16805193

Frequently Asked Questions

What is the IUPAC name of 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The IUPAC name of 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione (CID 6081480) is 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione.
What is the SMILES notation for 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The canonical SMILES for 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione is Cc1ccc(Cn2c(=O)c3c(nc(N/N=C\c4ccco4)n3C)n(C)c2=O)cc1.
What is the InChIKey of 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
The InChIKey is KLMXBGYSBPSXAJ-NHDPSOOVSA-N. The full InChI is InChI=1S/C20H20N6O3/c1-13-6-8-14(9-7-13)12-26-18(27)16-17(25(3)20(26)28)22-19(24(16)2)23-21-11-15-5-4-10-29-15/h4-11H,12H2,1-3H3,(H,22,23)/b21-11-.
What are the key properties of 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione?
8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione has a molecular weight of 392.42 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2Z)-2-(furan-2-ylmethylidene)hydrazinyl]-3,7-dimethyl-1-[(4-methylphenyl)methyl]purine-2,6-dione is sourced from PubChem (CID 6081480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).