8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione

C10H14N4O2 — CID 54240471

IUPAC8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC1=NC2(CC(C)C)NC(=O)NC(=O)C2=N1
InChIInChI=1S/C10H14N4O2/c1-5(2)4-10-7(11-6(3)13-10)8(15)12-9(16)14-10/h5H,4H2,1-3H3,(H2,12,14,15,16)
InChIKeyQPQNRDRZCLBORS-UHFFFAOYSA-N
MW222.25 g/mol
LogP0.44
Rot. Bonds2

About 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione

8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione (PubChem CID 54240471) has the molecular formula C10H14N4O2 and a molecular weight of 222.25 g/mol. Its IUPAC name is 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione.

Molecular Properties

Compound Name8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
PubChem CID54240471
Molecular FormulaC10H14N4O2
Molecular Weight222.25 g/mol
Exact Mass222.11
IUPAC Name8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione
SMILESCC1=NC2(CC(C)C)NC(=O)NC(=O)C2=N1
InChIInChI=1S/C10H14N4O2/c1-5(2)4-10-7(11-6(3)13-10)8(15)12-9(16)14-10/h5H,4H2,1-3H3,(H2,12,14,15,16)
InChIKeyQPQNRDRZCLBORS-UHFFFAOYSA-N
XLogP0.44
TPSA82.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.25
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The IUPAC name of 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione (CID 54240471) is 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione.
What is the SMILES notation for 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The canonical SMILES for 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione is CC1=NC2(CC(C)C)NC(=O)NC(=O)C2=N1.
What is the InChIKey of 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
The InChIKey is QPQNRDRZCLBORS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O2/c1-5(2)4-10-7(11-6(3)13-10)8(15)12-9(16)14-10/h5H,4H2,1-3H3,(H2,12,14,15,16).
What are the key properties of 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione?
8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione has a molecular weight of 222.25 g/mol, XLogP of 0.44, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-4-(2-methylpropyl)-3H-purine-2,6-dione is sourced from PubChem (CID 54240471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).