1,3-dimethyl-4H-purine-2,6-dione

C7H8N4O2 — CID 8525

IUPAC1,3-dimethyl-4H-purine-2,6-dione
SMILESCN1C(=O)C2=NC=NC2N(C)C1=O
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3,5H,1-2H3
InChIKeyWBRDCNRSUPOVLK-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.68
Rot. Bonds

About 1,3-dimethyl-4H-purine-2,6-dione

1,3-dimethyl-4H-purine-2,6-dione (PubChem CID 8525) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,3-dimethyl-4H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-4H-purine-2,6-dione
PubChem CID8525
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1,3-dimethyl-4H-purine-2,6-dione
SMILESCN1C(=O)C2=NC=NC2N(C)C1=O
InChIInChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3,5H,1-2H3
InChIKeyWBRDCNRSUPOVLK-UHFFFAOYSA-N
XLogP-0.68
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.17
LogP ≤ 5-0.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-4H-purine-2,6-dione (CID 8525) is 1,3-dimethyl-4H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-4H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-4H-purine-2,6-dione is CN1C(=O)C2=NC=NC2N(C)C1=O.
What is the InChIKey of 1,3-dimethyl-4H-purine-2,6-dione?
The InChIKey is WBRDCNRSUPOVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-5-4(8-3-9-5)6(12)11(2)7(10)13/h3,5H,1-2H3.
What are the key properties of 1,3-dimethyl-4H-purine-2,6-dione?
1,3-dimethyl-4H-purine-2,6-dione has a molecular weight of 180.17 g/mol, XLogP of -0.68, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-4H-purine-2,6-dione is sourced from PubChem (CID 8525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).