7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

C15H15FN4O3 — CID 4808155

IUPAC7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C15H15FN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyDKMHIIJWMGGBBH-UHFFFAOYSA-N
MW318.31 g/mol
LogP0.65
Rot. Bonds4

About 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione

7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 4808155) has the molecular formula C15H15FN4O3 and a molecular weight of 318.31 g/mol. Its IUPAC name is 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
PubChem CID4808155
Molecular FormulaC15H15FN4O3
Molecular Weight318.31 g/mol
Exact Mass318.11
IUPAC Name7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione
SMILESCn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O
InChIInChI=1S/C15H15FN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3
InChIKeyDKMHIIJWMGGBBH-UHFFFAOYSA-N
XLogP0.65
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione (CID 4808155) is 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is Cn1c(=O)c2c(ncn2CCOc2ccc(F)cc2)n(C)c1=O.
What is the InChIKey of 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
The InChIKey is DKMHIIJWMGGBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15FN4O3/c1-18-13-12(14(21)19(2)15(18)22)20(9-17-13)7-8-23-11-5-3-10(16)4-6-11/h3-6,9H,7-8H2,1-2H3.
What are the key properties of 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione?
7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 318.31 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(4-fluorophenoxy)ethyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 4808155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).