8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione

C11H14ClFN4O2 — CID 59299583

IUPAC8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(CCCCCCF)c2nc(Cl)[nH]c12
InChIInChI=1S/C11H14ClFN4O2/c12-10-14-7-8(15-10)17(11(19)16-9(7)18)6-4-2-1-3-5-13/h1-6H2,(H,14,15)(H,16,18,19)
InChIKeyZZTKQNHOWORJOB-UHFFFAOYSA-N
MW288.71 g/mol
LogP1.60
Rot. Bonds6

About 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione

8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione (PubChem CID 59299583) has the molecular formula C11H14ClFN4O2 and a molecular weight of 288.71 g/mol. Its IUPAC name is 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione
PubChem CID59299583
Molecular FormulaC11H14ClFN4O2
Molecular Weight288.71 g/mol
Exact Mass288.08
IUPAC Name8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione
SMILESO=c1[nH]c(=O)n(CCCCCCF)c2nc(Cl)[nH]c12
InChIInChI=1S/C11H14ClFN4O2/c12-10-14-7-8(15-10)17(11(19)16-9(7)18)6-4-2-1-3-5-13/h1-6H2,(H,14,15)(H,16,18,19)
InChIKeyZZTKQNHOWORJOB-UHFFFAOYSA-N
XLogP1.60
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-chloro-3-(6-fluorohexyl)-7H-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

2-[8-chloro-1-(cyanomethyl)-2,6-dioxo-7H-purin-3-yl]acetonitrile;2-(8-chloro-2,6-dioxo-7H-purin-3-yl)acetonitrile
CID 158288756
methyl 4-(8-cyclopentyl-2,6-dioxo-7H-purin-3-yl)butanoate
CID 174295382
8-(4-chlorophenyl)-3-propyl-7H-purine-2,6-dione
CID 91980635
3-butyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465375
8-chloro-3-cyclohexyl-7H-purine-2,6-dione
CID 70146367
8-(1-aminoethyl)-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465427
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
8-amino-3-(2-methoxyethyl)-7H-purine-2,6-dione
CID 82465398
5-(2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82465294
3-ethyl-8-heptyl-7H-purine-2,6-dione
CID 115925569
8-(1-aminoethyl)-3-propyl-7H-purine-2,6-dione
CID 82465287

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione (CID 59299583) is 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione is O=c1[nH]c(=O)n(CCCCCCF)c2nc(Cl)[nH]c12.
What is the InChIKey of 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione?
The InChIKey is ZZTKQNHOWORJOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O2/c12-10-14-7-8(15-10)17(11(19)16-9(7)18)6-4-2-1-3-5-13/h1-6H2,(H,14,15)(H,16,18,19).
What are the key properties of 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione?
8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione has a molecular weight of 288.71 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-(6-fluorohexyl)-7H-purine-2,6-dione is sourced from PubChem (CID 59299583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).