7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

C16H18N6O3 — CID 3807859

IUPAC7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(NN=Cc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18N6O3/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-6-5-7-11(23)8-10/h5-9,23H,4H2,1-3H3,(H,18,19)
InChIKeyIIRMNOUMLYJUTH-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.61
Rot. Bonds4

About 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione

7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 3807859) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
PubChem CID3807859
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(NN=Cc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C16H18N6O3/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-6-5-7-11(23)8-10/h5-9,23H,4H2,1-3H3,(H,18,19)
InChIKeyIIRMNOUMLYJUTH-UHFFFAOYSA-N
XLogP0.61
TPSA106.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.61
H-Bond Donors ≤ 52
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

8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3,7-trimethylpurine-2,6-dione
CID 3709782
7-[(4-fluorophenyl)methyl]-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 3821375
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 5054210
8-[(2E)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethyl-7-propylpurine-2,6-dione
CID 135650576
7-ethyl-1,3-dimethyl-8-[2-[(4-nitrophenyl)methylidene]hydrazinyl]purine-2,6-dione
CID 1418199
8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-3-methyl-7-propylpurine-2,6-dione
CID 4978924
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-ethyl-1,3-dimethylpurine-2,6-dione
CID 3577710
7-benzyl-8-[(2Z)-2-[(4-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136714361
7-benzyl-8-[(2Z)-2-[(4-hydroxy-3-methoxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione
CID 136906141
7-(3-chlorobut-2-enyl)-1,3-dimethyl-8-[2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 3738631
8-[(2E)-2-benzylidenehydrazinyl]-7-[(2,5-dimethylphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 18291528
1-ethyl-3,7-dimethyl-8-[(2E)-2-(pyridin-3-ylmethylidene)hydrazinyl]purine-2,6-dione
CID 45498265

Frequently Asked Questions

What is the IUPAC name of 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione (CID 3807859) is 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is CCn1c(NN=Cc2cccc(O)c2)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is IIRMNOUMLYJUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-4-22-12-13(20(2)16(25)21(3)14(12)24)18-15(22)19-17-9-10-6-5-7-11(23)8-10/h5-9,23H,4H2,1-3H3,(H,18,19).
What are the key properties of 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione?
7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 342.36 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-8-[2-[(3-hydroxyphenyl)methylidene]hydrazinyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 3807859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).