1,8-dimethylpurine-2,6-dione

C7H6N4O2 — CID 18755286

IUPAC1,8-dimethylpurine-2,6-dione
SMILESCC1=NC2=NC(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C7H6N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h1-2H3
InChIKeyXCULCGXVBKGTNG-UHFFFAOYSA-N
MW178.15 g/mol
LogP-0.15
Rot. Bonds

About 1,8-dimethylpurine-2,6-dione

1,8-dimethylpurine-2,6-dione (PubChem CID 18755286) has the molecular formula C7H6N4O2 and a molecular weight of 178.15 g/mol. Its IUPAC name is 1,8-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name1,8-dimethylpurine-2,6-dione
PubChem CID18755286
Molecular FormulaC7H6N4O2
Molecular Weight178.15 g/mol
Exact Mass178.05
IUPAC Name1,8-dimethylpurine-2,6-dione
SMILESCC1=NC2=NC(=O)N(C)C(=O)C2=N1
InChIInChI=1S/C7H6N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h1-2H3
InChIKeyXCULCGXVBKGTNG-UHFFFAOYSA-N
XLogP-0.15
TPSA74.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.15
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1,8-dimethylpurine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,8-dimethylpurine-2,6-dione?
The IUPAC name of 1,8-dimethylpurine-2,6-dione (CID 18755286) is 1,8-dimethylpurine-2,6-dione.
What is the SMILES notation for 1,8-dimethylpurine-2,6-dione?
The canonical SMILES for 1,8-dimethylpurine-2,6-dione is CC1=NC2=NC(=O)N(C)C(=O)C2=N1.
What is the InChIKey of 1,8-dimethylpurine-2,6-dione?
The InChIKey is XCULCGXVBKGTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N4O2/c1-3-8-4-5(9-3)10-7(13)11(2)6(4)12/h1-2H3.
What are the key properties of 1,8-dimethylpurine-2,6-dione?
1,8-dimethylpurine-2,6-dione has a molecular weight of 178.15 g/mol, XLogP of -0.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-dimethylpurine-2,6-dione is sourced from PubChem (CID 18755286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).