1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

C13H21FN4O2 — CID 118505248

IUPAC1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(F)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H21FN4O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7H2,1-3H3
InChIKeyVOZNGKBCWAPOSR-UHFFFAOYSA-N
MW284.33 g/mol
LogP1.08
Rot. Bonds5

About 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione

1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (PubChem CID 118505248) has the molecular formula C13H21FN4O2 and a molecular weight of 284.33 g/mol. Its IUPAC name is 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
PubChem CID118505248
Molecular FormulaC13H21FN4O2
Molecular Weight284.33 g/mol
Exact Mass284.16
IUPAC Name1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
SMILESCC(F)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O
InChIInChI=1S/C13H21FN4O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7H2,1-3H3
InChIKeyVOZNGKBCWAPOSR-UHFFFAOYSA-N
XLogP1.08
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-propyl-5,7-dihydro-4H-purine-2,6-dione
CID 44339609
1,3,7-Trimethylxanthine, TMS
CID 427849
1,3-Dimethyl-7-(2,2,2-trifluoroethyl)-4,5-dihydropurine-2,6-dione
CID 124086900
1-(5-Aminohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione
CID 138963613
8-Heptyl-1,3,7-trimethyl-3,4,5,7-tetrahydro-1H-purine-2,6-dione
CID 172407524
1,3,7-Trimethyl-4,5-dihydropurine-2,6-dione;hydroiodide
CID 24196460
3,7-Dimethyl-1-(5-oxo-hexyl)-3,7-dihydro-purine-2,6-dione
CID 16219830
1,3-Dimethyl-7-(4-methylpentyl)-4,5-dihydropurine-2,6-dione
CID 20593838
1,3,7-Tris(trideuteriomethyl)-4,5-dihydropurine-2,6-dione
CID 45038534
3,7-Dimethyl-1-prop-2-ynyl-4,5-dihydropurine-2,6-dione
CID 45039084
1-(4,4-Dideuterio-5-oxohexyl)-3,7,8-trimethyl-4,5-dihydropurine-2,6-dione
CID 58172405
7-Butyl-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 71121075

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione (CID 118505248) is 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is CC(F)CCCCN1C(=O)C2C(N=CN2C)N(C)C1=O.
What is the InChIKey of 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
The InChIKey is VOZNGKBCWAPOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN4O2/c1-9(14)6-4-5-7-18-12(19)10-11(15-8-16(10)2)17(3)13(18)20/h8-11H,4-7H2,1-3H3.
What are the key properties of 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione?
1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione has a molecular weight of 284.33 g/mol, XLogP of 1.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorohexyl)-3,7-dimethyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 118505248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).