3,9-dimethyl-4,5-dihydropurine-2,6-dione

C7H10N4O2 — CID 45051986

IUPAC3,9-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C=NC2C(=O)NC(=O)N(C)C21
InChIInChI=1S/C7H10N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3-4,6H,1-2H3,(H,9,12,13)
InChIKeyAJAJWNHVHWYDAV-UHFFFAOYSA-N
MW182.18 g/mol
LogP-1.16
Rot. Bonds

About 3,9-dimethyl-4,5-dihydropurine-2,6-dione

3,9-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 45051986) has the molecular formula C7H10N4O2 and a molecular weight of 182.18 g/mol. Its IUPAC name is 3,9-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3,9-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID45051986
Molecular FormulaC7H10N4O2
Molecular Weight182.18 g/mol
Exact Mass182.08
IUPAC Name3,9-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCN1C=NC2C(=O)NC(=O)N(C)C21
InChIInChI=1S/C7H10N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3-4,6H,1-2H3,(H,9,12,13)
InChIKeyAJAJWNHVHWYDAV-UHFFFAOYSA-N
XLogP-1.16
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.18
LogP ≤ 5-1.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3,9-dimethyl-4,5-dihydropurine-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 3,9-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3,9-dimethyl-4,5-dihydropurine-2,6-dione (CID 45051986) is 3,9-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3,9-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3,9-dimethyl-4,5-dihydropurine-2,6-dione is CN1C=NC2C(=O)NC(=O)N(C)C21.
What is the InChIKey of 3,9-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is AJAJWNHVHWYDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O2/c1-10-3-8-4-5(12)9-7(13)11(2)6(4)10/h3-4,6H,1-2H3,(H,9,12,13).
What are the key properties of 3,9-dimethyl-4,5-dihydropurine-2,6-dione?
3,9-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 182.18 g/mol, XLogP of -1.16, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 45051986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).