8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione

C13H12N4O4 — CID 115600427

IUPAC8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
SMILESCOc1cc(OC)cc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C13H12N4O4/c1-20-7-3-6(4-8(5-7)21-2)10-14-9-11(15-10)16-13(19)17-12(9)18/h3-5H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyZBDRNCJVWFLHMG-UHFFFAOYSA-N
MW288.26 g/mol
LogP0.62
Rot. Bonds3

About 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione

8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione (PubChem CID 115600427) has the molecular formula C13H12N4O4 and a molecular weight of 288.26 g/mol. Its IUPAC name is 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
PubChem CID115600427
Molecular FormulaC13H12N4O4
Molecular Weight288.26 g/mol
Exact Mass288.09
IUPAC Name8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
SMILESCOc1cc(OC)cc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1
InChIInChI=1S/C13H12N4O4/c1-20-7-3-6(4-8(5-7)21-2)10-14-9-11(15-10)16-13(19)17-12(9)18/h3-5H,1-2H3,(H3,14,15,16,17,18,19)
InChIKeyZBDRNCJVWFLHMG-UHFFFAOYSA-N
XLogP0.62
TPSA112.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.26
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione with MolForge

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Related Compounds

8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
CID 91126174
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 113229238
8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-[3-(chloromethyl)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402436
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402197
8-(2,4-dihydroxyphenyl)-3,7-dihydropurine-2,6-dione
CID 136903882
8-(4-methylthiophen-3-yl)-3,7-dihydropurine-2,6-dione
CID 114402824
8-(2,3-dihydro-1-benzofuran-5-yl)-3,7-dihydropurine-2,6-dione
CID 115600454
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276

Frequently Asked Questions

What is the IUPAC name of 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione (CID 115600427) is 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione is COc1cc(OC)cc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)c1.
What is the InChIKey of 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is ZBDRNCJVWFLHMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O4/c1-20-7-3-6(4-8(5-7)21-2)10-14-9-11(15-10)16-13(19)17-12(9)18/h3-5H,1-2H3,(H3,14,15,16,17,18,19).
What are the key properties of 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione?
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 288.26 g/mol, XLogP of 0.62, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 115600427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).