2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one

C18H11ClF2N4O2 — CID 24958639

IUPAC2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(F)cc3Cl)nc21
InChIInChI=1S/C18H11ClF2N4O2/c1-24-9-22-15-16(24)23-18(27-14-7-4-11(21)8-13(14)19)25(17(15)26)12-5-2-10(20)3-6-12/h2-9H,1H3
InChIKeyZSNJAAODDRZQFC-UHFFFAOYSA-N
MW388.76 g/mol
LogP3.84
Rot. Bonds3

About 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one

2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one (PubChem CID 24958639) has the molecular formula C18H11ClF2N4O2 and a molecular weight of 388.76 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
PubChem CID24958639
Molecular FormulaC18H11ClF2N4O2
Molecular Weight388.76 g/mol
Exact Mass388.05
IUPAC Name2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one
SMILESCn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(F)cc3Cl)nc21
InChIInChI=1S/C18H11ClF2N4O2/c1-24-9-22-15-16(24)23-18(27-14-7-4-11(21)8-13(14)19)25(17(15)26)12-5-2-10(20)3-6-12/h2-9H,1H3
InChIKeyZSNJAAODDRZQFC-UHFFFAOYSA-N
XLogP3.84
TPSA61.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.76
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The IUPAC name of 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one (CID 24958639) is 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one.
What is the SMILES notation for 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The canonical SMILES for 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one is Cn1cnc2c(=O)n(-c3ccc(F)cc3)c(Oc3ccc(F)cc3Cl)nc21.
What is the InChIKey of 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
The InChIKey is ZSNJAAODDRZQFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClF2N4O2/c1-24-9-22-15-16(24)23-18(27-14-7-4-11(21)8-13(14)19)25(17(15)26)12-5-2-10(20)3-6-12/h2-9H,1H3.
What are the key properties of 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one?
2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one has a molecular weight of 388.76 g/mol, XLogP of 3.84, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenoxy)-1-(4-fluorophenyl)-9-methylpurin-6-one is sourced from PubChem (CID 24958639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).