9-methyl-4,5-dihydro-3H-purine-2,6-dione

C6H8N4O2 — CID 45052249

IUPAC9-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2C(=O)NC(=O)NC21
InChIInChI=1S/C6H8N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2-4H,1H3,(H2,8,9,11,12)
InChIKeyJZIXPCDOYXBVRG-UHFFFAOYSA-N
MW168.16 g/mol
LogP-1.51
Rot. Bonds

About 9-methyl-4,5-dihydro-3H-purine-2,6-dione

9-methyl-4,5-dihydro-3H-purine-2,6-dione (PubChem CID 45052249) has the molecular formula C6H8N4O2 and a molecular weight of 168.16 g/mol. Its IUPAC name is 9-methyl-4,5-dihydro-3H-purine-2,6-dione.

Molecular Properties

Compound Name9-methyl-4,5-dihydro-3H-purine-2,6-dione
PubChem CID45052249
Molecular FormulaC6H8N4O2
Molecular Weight168.16 g/mol
Exact Mass168.06
IUPAC Name9-methyl-4,5-dihydro-3H-purine-2,6-dione
SMILESCN1C=NC2C(=O)NC(=O)NC21
InChIInChI=1S/C6H8N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2-4H,1H3,(H2,8,9,11,12)
InChIKeyJZIXPCDOYXBVRG-UHFFFAOYSA-N
XLogP-1.51
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.16
LogP ≤ 5-1.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-4,5-dihydro-3H-purine-2,6-dione?
The IUPAC name of 9-methyl-4,5-dihydro-3H-purine-2,6-dione (CID 45052249) is 9-methyl-4,5-dihydro-3H-purine-2,6-dione.
What is the SMILES notation for 9-methyl-4,5-dihydro-3H-purine-2,6-dione?
The canonical SMILES for 9-methyl-4,5-dihydro-3H-purine-2,6-dione is CN1C=NC2C(=O)NC(=O)NC21.
What is the InChIKey of 9-methyl-4,5-dihydro-3H-purine-2,6-dione?
The InChIKey is JZIXPCDOYXBVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N4O2/c1-10-2-7-3-4(10)8-6(12)9-5(3)11/h2-4H,1H3,(H2,8,9,11,12).
What are the key properties of 9-methyl-4,5-dihydro-3H-purine-2,6-dione?
9-methyl-4,5-dihydro-3H-purine-2,6-dione has a molecular weight of 168.16 g/mol, XLogP of -1.51, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-4,5-dihydro-3H-purine-2,6-dione is sourced from PubChem (CID 45052249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).