1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one

C23H22N4O2 — CID 69014896

IUPAC1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
SMILESCCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyAKRAPPMMVBFIFV-UHFFFAOYSA-N
MW386.46 g/mol
LogP3.70
Rot. Bonds7

About 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one

1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one (PubChem CID 69014896) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one.

Molecular Properties

Compound Name1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
PubChem CID69014896
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC Name1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one
SMILESCCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1
InChIInChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3
InChIKeyAKRAPPMMVBFIFV-UHFFFAOYSA-N
XLogP3.70
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

9-benzyl-8-(2-ethoxyethenyl)purine
CID 86606865
3,6-dibenzyltriazolo[4,5-d]pyrimidin-7-one
CID 561455
9-benzyl-1-prop-2-enylpurin-6-one
CID 517904
3-amino-5-benzyl-1-methylpyrazolo[5,4-d]pyrimidin-4-one
CID 110171162
9-benzyl-1-propyl-3H-purine-2,6-dione
CID 102076593
3-benzyl-7-[(4-methoxyphenyl)methyl]-1-prop-2-enylpurine-2,6-dione
CID 11235036
2-[2-(1-benzylindol-3-yl)ethenyl]-3-ethylquinazolin-4-one
CID 2870092
3,7-dibenzylpurin-2-one
CID 69156576
3-benzyl-5-bromo-6-methylpyrimidin-4-one
CID 66308961
1,3-dibenzylpteridine-2,4-dione
CID 13328593
3-benzyl-6-[(4-fluorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 2813775
3-benzyl-6-(3,4-dimethoxyphenyl)pyrido[3,2-d]pyrimidin-4-one
CID 134810809

Frequently Asked Questions

What is the IUPAC name of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The IUPAC name of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one (CID 69014896) is 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one.
What is the SMILES notation for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The canonical SMILES for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one is CCOC=Cc1nc2c(=O)n(Cc3ccccc3)cnc2n1Cc1ccccc1.
What is the InChIKey of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
The InChIKey is AKRAPPMMVBFIFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-2-29-14-13-20-25-21-22(27(20)16-19-11-7-4-8-12-19)24-17-26(23(21)28)15-18-9-5-3-6-10-18/h3-14,17H,2,15-16H2,1H3.
What are the key properties of 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one?
1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one has a molecular weight of 386.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dibenzyl-8-(2-ethoxyethenyl)purin-6-one is sourced from PubChem (CID 69014896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).