1,9-dimethyl-5H-purine-2,6-dione

C7H8N4O2 — CID 71302035

IUPAC1,9-dimethyl-5H-purine-2,6-dione
SMILESCN1C=NC2C(=O)N(C)C(=O)N=C21
InChIInChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-4H,1-2H3
InChIKeyQKQGNSHJZANIEQ-UHFFFAOYSA-N
MW180.17 g/mol
LogP-0.68
Rot. Bonds

About 1,9-dimethyl-5H-purine-2,6-dione

1,9-dimethyl-5H-purine-2,6-dione (PubChem CID 71302035) has the molecular formula C7H8N4O2 and a molecular weight of 180.17 g/mol. Its IUPAC name is 1,9-dimethyl-5H-purine-2,6-dione.

Molecular Properties

Compound Name1,9-dimethyl-5H-purine-2,6-dione
PubChem CID71302035
Molecular FormulaC7H8N4O2
Molecular Weight180.17 g/mol
Exact Mass180.06
IUPAC Name1,9-dimethyl-5H-purine-2,6-dione
SMILESCN1C=NC2C(=O)N(C)C(=O)N=C21
InChIInChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-4H,1-2H3
InChIKeyQKQGNSHJZANIEQ-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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Related Compounds

1,3,7-Trimethylxanthine, TMS
CID 427849
1,7-dimethyl-5H-purine-2,6-dione
CID 24870807
1,5,7-Trimethylxanthine
CID 129654114
1-methyl-3-(2-methylpropyl)-5H-purine-2,6-dione
CID 24870675
1-N,1-N,9-N,9-N-tetramethyl-6-oxo-4,5-dihydropurine-1,9-dicarboxamide
CID 44252501
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
1,3,8,9-Tetramethyl-4,5-dihydropurine-2,6-dione
CID 58099721
1,3-dimethyl-5H-purine-2,6-dione
CID 73684867
8-chloro-1,3-dimethyl-5H-purine-2,6-dione
CID 152743123
3-propyl-5H-purine-2,6-dione
CID 152743147
8-tert-butyl-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 153310945
8-(dimethylamino)-3-ethyl-1-propyl-5H-purine-2,6-dione
CID 163663150

Frequently Asked Questions

What is the IUPAC name of 1,9-dimethyl-5H-purine-2,6-dione?
The IUPAC name of 1,9-dimethyl-5H-purine-2,6-dione (CID 71302035) is 1,9-dimethyl-5H-purine-2,6-dione.
What is the SMILES notation for 1,9-dimethyl-5H-purine-2,6-dione?
The canonical SMILES for 1,9-dimethyl-5H-purine-2,6-dione is CN1C=NC2C(=O)N(C)C(=O)N=C21.
What is the InChIKey of 1,9-dimethyl-5H-purine-2,6-dione?
The InChIKey is QKQGNSHJZANIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N4O2/c1-10-3-8-4-5(10)9-7(13)11(2)6(4)12/h3-4H,1-2H3.
What are the key properties of 1,9-dimethyl-5H-purine-2,6-dione?
1,9-dimethyl-5H-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 1,9-dimethyl-5H-purine-2,6-dione is sourced from PubChem (CID 71302035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).