3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

C11H14N4O2 — CID 154323875

IUPAC3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2/c1-7(2)4-5-15-6-12-9-8(15)10(16)13-11(17)14(9)3/h4,6H,5H2,1-3H3,(H,13,16,17)
InChIKeyXCRADIVAMDFANC-UHFFFAOYSA-N
MW234.26 g/mol
LogP0.39
Rot. Bonds2

About 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione

3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (PubChem CID 154323875) has the molecular formula C11H14N4O2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
PubChem CID154323875
Molecular FormulaC11H14N4O2
Molecular Weight234.26 g/mol
Exact Mass234.11
IUPAC Name3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione
SMILESCC(C)=CCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C11H14N4O2/c1-7(2)4-5-15-6-12-9-8(15)10(16)13-11(17)14(9)3/h4,6H,5H2,1-3H3,(H,13,16,17)
InChIKeyXCRADIVAMDFANC-UHFFFAOYSA-N
XLogP0.39
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2,6-dioxopurin-7-yl)methyl 2,2-dimethylpropanoate
CID 102157464
7-(2-hydroxyethyl)-3-methylpurine-2,6-dione;3-methyl-7H-purine-2,6-dione
CID 160857358
sodium;3,7-dimethylpurine-2,6-dione;acetate
CID 23689356
2-(3-methyl-2,6-dioxopurin-7-yl)-N-phenylacetamide
CID 7304333
3-methyl-7-(5-phenoxypentyl)purine-2,6-dione
CID 54276959
3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione
CID 70461722
N,2-dihydroxy-5-[(3-methyl-2,6-dioxopurin-7-yl)methyl]benzeneamine oxide
CID 163122450
7-but-2-ynyl-8-chloro-3-methylpurine-2,6-dione;7-but-2-ynyl-3-methylpurine-2,6-dione
CID 161224222
3-methyl-7-[3-[(1-methylpiperidin-2-ylidene)amino]propyl]purine-2,6-dione
CID 4290994
3,7-dimethylpurine-2,6-dione;oxovanadium(2+);sulfate
CID 87299220
3-methyl-7-[2-(3,4,5,6-tetrahydro-2H-azepin-7-ylamino)ethyl]purine-2,6-dione;hydrochloride
CID 126460105
7-[2-[5-[2-(diethylamino)ethyl]-1,2,4-oxadiazol-3-yl]ethyl]-3-methylpurine-2,6-dione
CID 14748479

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione (CID 154323875) is 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is CC(C)=CCn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
The InChIKey is XCRADIVAMDFANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O2/c1-7(2)4-5-15-6-12-9-8(15)10(16)13-11(17)14(9)3/h4,6H,5H2,1-3H3,(H,13,16,17).
What are the key properties of 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione?
3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione has a molecular weight of 234.26 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-(3-methylbut-2-enyl)purine-2,6-dione is sourced from PubChem (CID 154323875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).