8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione

C12H10N4O2 — CID 113229238

IUPAC8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18)
InChIKeyYXGKGXXEQZTKKE-UHFFFAOYSA-N
MW242.24 g/mol
LogP0.91
Rot. Bonds1

About 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione

8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione (PubChem CID 113229238) has the molecular formula C12H10N4O2 and a molecular weight of 242.24 g/mol. Its IUPAC name is 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione.

Molecular Properties

Compound Name8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
PubChem CID113229238
Molecular FormulaC12H10N4O2
Molecular Weight242.24 g/mol
Exact Mass242.08
IUPAC Name8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione
SMILESCc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1
InChIInChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18)
InChIKeyYXGKGXXEQZTKKE-UHFFFAOYSA-N
XLogP0.91
TPSA94.40 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.24
LogP ≤ 50.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

8-[4-(methylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402176
8-[4-(2-hydroxyethylamino)phenyl]-3,7-dihydropurine-2,6-dione
CID 114402276
8-(3,5-dichlorophenyl)-3,7-dihydropurine-2,6-dione
CID 115600453
8-(3,5-dimethoxyphenyl)-3,7-dihydropurine-2,6-dione
CID 115600427
8-(4-bromo-3-fluorophenyl)-3,7-dihydropurine-2,6-dione
CID 115701685
8-(1H-pyrazol-4-yl)-3,7-dihydropurine-2,6-dione
CID 91126174
8-(2,6-difluoro-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402968
8-(1-methylpyrazol-3-yl)-3,7-dihydropurine-2,6-dione
CID 136980722
6-(4-methylphenyl)-1H-1,3,5-triazine-2,4-dione
CID 10488352
8-(2-amino-3-methylphenyl)-3,7-dihydropurine-2,6-dione
CID 114402197
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

Frequently Asked Questions

What is the IUPAC name of 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione?
The IUPAC name of 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione (CID 113229238) is 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione.
What is the SMILES notation for 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione?
The canonical SMILES for 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione is Cc1ccc(-c2nc3[nH]c(=O)[nH]c(=O)c3[nH]2)cc1.
What is the InChIKey of 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione?
The InChIKey is YXGKGXXEQZTKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N4O2/c1-6-2-4-7(5-3-6)9-13-8-10(14-9)15-12(18)16-11(8)17/h2-5H,1H3,(H3,13,14,15,16,17,18).
What are the key properties of 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione?
8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione has a molecular weight of 242.24 g/mol, XLogP of 0.91, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-methylphenyl)-3,7-dihydropurine-2,6-dione is sourced from PubChem (CID 113229238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).