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

C11H14N4O2 — CID 21117180

IUPAC8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
SMILESCN1C(=O)C2=NC(C3CCC3)=NC2N(C)C1=O
InChIInChI=1S/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6,9H,3-5H2,1-2H3
InChIKeyDSVIUFPRCQESCB-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.49
Rot. Bonds1

About 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione

8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione (PubChem CID 21117180) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione.

Molecular Properties

Compound Name8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
PubChem CID21117180
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione
SMILESCN1C(=O)C2=NC(C3CCC3)=NC2N(C)C1=O
InChIInChI=1S/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6,9H,3-5H2,1-2H3
InChIKeyDSVIUFPRCQESCB-UHFFFAOYSA-N
XLogP0.49
TPSA65.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-cyclopentyl-1,3-dipropyl-4H-purine-2,6-dione
CID 24870787
8-cyclopentyl-1,3-dimethyl-4H-purine-2,6-dione
CID 24870830
1,3,4,8-Tetramethylpurine-2,6-dione
CID 67505348
8-Butyl-4-methyl-1,3-dipropylpurine-2,6-dione
CID 67817999
1-Hexyl-3-methylpurine-2,6,8-trione
CID 69697300
1,3,4-Trimethyl-8-(2-methylpropyl)purine-2,6-dione
CID 151387480
1,3,8-Trimethyl-8-propan-2-ylpurine-2,6-dione
CID 24156896
8-Cyclopentyl-1,3-dimethylpurin-3-ium-2,6-dione
CID 44483358
8-[(3,5-Dimethylpiperidin-1-yl)methyl]-1,3-dimethylpurin-3-ium-2,6-dione
CID 73282870
1,8-Dimethyl-3-(2-methylbutyl)purin-3-ium-2,6-dione
CID 78169135
1,3-Dimethyl-8-(piperidin-1-ylmethyl)purin-3-ium-2,6-dione
CID 78175645
1,3-Dimethyl-8-(4-methylpiperidin-1-ium-1-ylidene)purine-2,6-dione
CID 78206285

Frequently Asked Questions

What is the IUPAC name of 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione?
The IUPAC name of 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione (CID 21117180) is 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione.
What is the SMILES notation for 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione?
The canonical SMILES for 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione is CN1C(=O)C2=NC(C3CCC3)=NC2N(C)C1=O.
What is the InChIKey of 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione?
The InChIKey is DSVIUFPRCQESCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-14-9-7(10(16)15(2)11(14)17)12-8(13-9)6-4-3-5-6/h6,9H,3-5H2,1-2H3.
What are the key properties of 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione?
8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione has a molecular weight of 234.26 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclobutyl-1,3-dimethyl-4H-purine-2,6-dione is sourced from PubChem (CID 21117180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).