8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione

C14H12ClFN4O3 — CID 718210

IUPAC8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(F)cc3Cl)n2C)n(C)c1=O
InChIInChI=1S/C14H12ClFN4O3/c1-18-10-11(19(2)14(22)20(3)12(10)21)17-13(18)23-9-5-4-7(16)6-8(9)15/h4-6H,1-3H3
InChIKeyBCFKZKAIXFFTSN-UHFFFAOYSA-N
MW338.73 g/mol
LogP1.56
Rot. Bonds2

About 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione

8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione (PubChem CID 718210) has the molecular formula C14H12ClFN4O3 and a molecular weight of 338.73 g/mol. Its IUPAC name is 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione
PubChem CID718210
Molecular FormulaC14H12ClFN4O3
Molecular Weight338.73 g/mol
Exact Mass338.06
IUPAC Name8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3ccc(F)cc3Cl)n2C)n(C)c1=O
InChIInChI=1S/C14H12ClFN4O3/c1-18-10-11(19(2)14(22)20(3)12(10)21)17-13(18)23-9-5-4-7(16)6-8(9)15/h4-6H,1-3H3
InChIKeyBCFKZKAIXFFTSN-UHFFFAOYSA-N
XLogP1.56
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.73
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione (CID 718210) is 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione is Cn1c(=O)c2c(nc(Oc3ccc(F)cc3Cl)n2C)n(C)c1=O.
What is the InChIKey of 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
The InChIKey is BCFKZKAIXFFTSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClFN4O3/c1-18-10-11(19(2)14(22)20(3)12(10)21)17-13(18)23-9-5-4-7(16)6-8(9)15/h4-6H,1-3H3.
What are the key properties of 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione?
8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione has a molecular weight of 338.73 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-chloro-4-fluorophenoxy)-1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 718210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).