1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione

C12H17FN4O2 — CID 123349227

IUPAC1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione
SMILESCC(F)CCCCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C12H17FN4O2/c1-8(13)5-3-4-6-17-11(18)9-10(15-12(17)19)14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyIQANHUURMSVZDG-UHFFFAOYSA-N
MW268.29 g/mol
LogP0.95
Rot. Bonds5

About 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione

1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione (PubChem CID 123349227) has the molecular formula C12H17FN4O2 and a molecular weight of 268.29 g/mol. Its IUPAC name is 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione
PubChem CID123349227
Molecular FormulaC12H17FN4O2
Molecular Weight268.29 g/mol
Exact Mass268.13
IUPAC Name1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione
SMILESCC(F)CCCCn1c(=O)[nH]c2ncn(C)c2c1=O
InChIInChI=1S/C12H17FN4O2/c1-8(13)5-3-4-6-17-11(18)9-10(15-12(17)19)14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,15,19)
InChIKeyIQANHUURMSVZDG-UHFFFAOYSA-N
XLogP0.95
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(5-fluorohexyl)-7-methyl-3H-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

Frequently Asked Questions

What is the IUPAC name of 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione?
The IUPAC name of 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione (CID 123349227) is 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione.
What is the SMILES notation for 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione?
The canonical SMILES for 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione is CC(F)CCCCn1c(=O)[nH]c2ncn(C)c2c1=O.
What is the InChIKey of 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione?
The InChIKey is IQANHUURMSVZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O2/c1-8(13)5-3-4-6-17-11(18)9-10(15-12(17)19)14-7-16(9)2/h7-8H,3-6H2,1-2H3,(H,15,19).
What are the key properties of 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione?
1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione has a molecular weight of 268.29 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-fluorohexyl)-7-methyl-3H-purine-2,6-dione is sourced from PubChem (CID 123349227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).