8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

C16H20N6O3 — CID 78303880

IUPAC8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(NN=Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H20N6O3/c1-21-13-12(14(23)19-16(21)24)22(8-9-25-2)15(18-13)20-17-10-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,18,20)(H,19,23,24)
InChIKeyAIYHQSNUGPVSLV-UHFFFAOYSA-N
MW344.38 g/mol
LogP-0.20
Rot. Bonds5

About 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione

8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (PubChem CID 78303880) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
PubChem CID78303880
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Name8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione
SMILESCOCCN1C(NN=Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C16H20N6O3/c1-21-13-12(14(23)19-16(21)24)22(8-9-25-2)15(18-13)20-17-10-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,18,20)(H,19,23,24)
InChIKeyAIYHQSNUGPVSLV-UHFFFAOYSA-N
XLogP-0.20
TPSA98.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione (CID 78303880) is 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is COCCN1C(NN=Cc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
The InChIKey is AIYHQSNUGPVSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-21-13-12(14(23)19-16(21)24)22(8-9-25-2)15(18-13)20-17-10-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9H2,1-2H3,(H,18,20)(H,19,23,24).
What are the key properties of 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione?
8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione has a molecular weight of 344.38 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-benzylidenehydrazinyl)-7-(2-methoxyethyl)-3-methyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78303880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).