2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one

C20H17FN4O2 — CID 24958636

IUPAC2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
SMILESCc1cccc(C)c1Oc1nc2c(ncn2C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-12-5-4-6-13(2)17(12)27-20-23-18-16(22-11-24(18)3)19(26)25(20)15-9-7-14(21)8-10-15/h4-11H,1-3H3
InChIKeyRFRJIHXTWHXQAC-UHFFFAOYSA-N
MW364.38 g/mol
LogP3.67
Rot. Bonds3

About 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one

2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one (PubChem CID 24958636) has the molecular formula C20H17FN4O2 and a molecular weight of 364.38 g/mol. Its IUPAC name is 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
PubChem CID24958636
Molecular FormulaC20H17FN4O2
Molecular Weight364.38 g/mol
Exact Mass364.13
IUPAC Name2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
SMILESCc1cccc(C)c1Oc1nc2c(ncn2C)c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H17FN4O2/c1-12-5-4-6-13(2)17(12)27-20-23-18-16(22-11-24(18)3)19(26)25(20)15-9-7-14(21)8-10-15/h4-11H,1-3H3
InChIKeyRFRJIHXTWHXQAC-UHFFFAOYSA-N
XLogP3.67
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The IUPAC name of 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one (CID 24958636) is 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one.
What is the SMILES notation for 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The canonical SMILES for 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one is Cc1cccc(C)c1Oc1nc2c(ncn2C)c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The InChIKey is RFRJIHXTWHXQAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN4O2/c1-12-5-4-6-13(2)17(12)27-20-23-18-16(22-11-24(18)3)19(26)25(20)15-9-7-14(21)8-10-15/h4-11H,1-3H3.
What are the key properties of 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one has a molecular weight of 364.38 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethylphenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one is sourced from PubChem (CID 24958636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).