8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

C22H19F3N4O4 — CID 3516530

IUPAC8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H19F3N4O4/c1-27-18-17(19(30)28(2)21(27)31)29(12-13-6-4-7-14(10-13)22(23,24)25)20(26-18)33-16-9-5-8-15(11-16)32-3/h4-11H,12H2,1-3H3
InChIKeyMIBQYFUGUWUXHB-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.30
Rot. Bonds5

About 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione

8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (PubChem CID 3516530) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.

Molecular Properties

Compound Name8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
PubChem CID3516530
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione
SMILESCOc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C22H19F3N4O4/c1-27-18-17(19(30)28(2)21(27)31)29(12-13-6-4-7-14(10-13)22(23,24)25)20(26-18)33-16-9-5-8-15(11-16)32-3/h4-11H,12H2,1-3H3
InChIKeyMIBQYFUGUWUXHB-UHFFFAOYSA-N
XLogP3.30
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The IUPAC name of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione (CID 3516530) is 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione.
What is the SMILES notation for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The canonical SMILES for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is COc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
The InChIKey is MIBQYFUGUWUXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-27-18-17(19(30)28(2)21(27)31)29(12-13-6-4-7-14(10-13)22(23,24)25)20(26-18)33-16-9-5-8-15(11-16)32-3/h4-11H,12H2,1-3H3.
What are the key properties of 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione?
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione has a molecular weight of 460.41 g/mol, XLogP of 3.30, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methoxyphenoxy)-1,3-dimethyl-7-[[3-(trifluoromethyl)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 3516530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).