8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine

C13H10N4O2 — CID 114402597

IUPAC8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
SMILESc1ccc2c(c1)OCC(c1nc3ncncc3[nH]1)O2
InChIInChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)18-6-11(19-10)13-16-8-5-14-7-15-12(8)17-13/h1-5,7,11H,6H2,(H,14,15,16,17)
InChIKeyVDHNKZMTSZIFFY-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.87
Rot. Bonds1

About 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine

8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine (PubChem CID 114402597) has the molecular formula C13H10N4O2 and a molecular weight of 254.25 g/mol. Its IUPAC name is 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine.

Molecular Properties

Compound Name8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
PubChem CID114402597
Molecular FormulaC13H10N4O2
Molecular Weight254.25 g/mol
Exact Mass254.08
IUPAC Name8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine
SMILESc1ccc2c(c1)OCC(c1nc3ncncc3[nH]1)O2
InChIInChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)18-6-11(19-10)13-16-8-5-14-7-15-12(8)17-13/h1-5,7,11H,6H2,(H,14,15,16,17)
InChIKeyVDHNKZMTSZIFFY-UHFFFAOYSA-N
XLogP1.87
TPSA72.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine 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

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 60978794
6-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-benzimidazole
CID 20561733
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-imidazol-5-yl]methanol
CID 65351596
[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]methanamine
CID 79004144
6-bromo-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-1H-benzimidazole
CID 58164285
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1,5,6,7-tetrahydrocyclopenta[d]pyrimidine-4-thione
CID 106477522
2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164303
6-tert-butyl-2-(2,3-dihydro-1,4-benzodioxin-3-yl)-1H-pyrimidine-4-thione
CID 106475996
4-[2-(2,3-dihydro-1,4-benzodioxin-3-yl)-3H-benzimidazol-5-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 58164077
1-(7H-purin-8-yl)-1,2,3,4-tetrahydroisoquinoline
CID 114401911
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-6-propyl-1H-pyrimidine-4-thione
CID 106475236
3-(7H-purin-8-yl)-1,2,3,4-tetrahydroquinoline
CID 106902586

Frequently Asked Questions

What is the IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine?
The IUPAC name of 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine (CID 114402597) is 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine.
What is the SMILES notation for 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine?
The canonical SMILES for 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine is c1ccc2c(c1)OCC(c1nc3ncncc3[nH]1)O2.
What is the InChIKey of 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine?
The InChIKey is VDHNKZMTSZIFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2/c1-2-4-10-9(3-1)18-6-11(19-10)13-16-8-5-14-7-15-12(8)17-13/h1-5,7,11H,6H2,(H,14,15,16,17).
What are the key properties of 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine?
8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine has a molecular weight of 254.25 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,3-dihydro-1,4-benzodioxin-3-yl)-7H-purine is sourced from PubChem (CID 114402597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).