8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione

C15H14F2N4O3 — CID 5300921

IUPAC8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H14F2N4O3/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)24-10-6-5-8(16)7-9(10)17/h5-7H,4H2,1-3H3
InChIKeyYQAUSRJWLRVGPF-UHFFFAOYSA-N
MW336.30 g/mol
LogP1.52
Rot. Bonds3

About 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione

8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione (PubChem CID 5300921) has the molecular formula C15H14F2N4O3 and a molecular weight of 336.30 g/mol. Its IUPAC name is 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

Compound Name8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione
PubChem CID5300921
Molecular FormulaC15H14F2N4O3
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione
SMILESCCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C
InChIInChI=1S/C15H14F2N4O3/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)24-10-6-5-8(16)7-9(10)17/h5-7H,4H2,1-3H3
InChIKeyYQAUSRJWLRVGPF-UHFFFAOYSA-N
XLogP1.52
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The IUPAC name of 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione (CID 5300921) is 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione.
What is the SMILES notation for 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The canonical SMILES for 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione is CCn1c(Oc2ccc(F)cc2F)nc2c1c(=O)n(C)c(=O)n2C.
What is the InChIKey of 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione?
The InChIKey is YQAUSRJWLRVGPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N4O3/c1-4-21-11-12(19(2)15(23)20(3)13(11)22)18-14(21)24-10-6-5-8(16)7-9(10)17/h5-7H,4H2,1-3H3.
What are the key properties of 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione?
8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 336.30 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4-difluorophenoxy)-7-ethyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 5300921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).