3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione

C22H19F3N4O4 — CID 171772624

IUPAC3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)n2C
InChIInChI=1S/C22H19F3N4O4/c1-12(30)11-29-19-17(20(31)27-21(29)32)28(2)18(26-19)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)22(23,24)25/h3-10,12,30H,11H2,1-2H3,(H,27,31,32)
InChIKeyWFPMYZPGODLMMD-UHFFFAOYSA-N
MW460.41 g/mol
LogP3.28
Rot. Bonds5

About 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione

3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione (PubChem CID 171772624) has the molecular formula C22H19F3N4O4 and a molecular weight of 460.41 g/mol. Its IUPAC name is 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione.

Molecular Properties

Compound Name3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione
PubChem CID171772624
Molecular FormulaC22H19F3N4O4
Molecular Weight460.41 g/mol
Exact Mass460.14
IUPAC Name3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione
SMILESCC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)n2C
InChIInChI=1S/C22H19F3N4O4/c1-12(30)11-29-19-17(20(31)27-21(29)32)28(2)18(26-19)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)22(23,24)25/h3-10,12,30H,11H2,1-2H3,(H,27,31,32)
InChIKeyWFPMYZPGODLMMD-UHFFFAOYSA-N
XLogP3.28
TPSA102.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.41
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione?
The IUPAC name of 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione (CID 171772624) is 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione.
What is the SMILES notation for 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione?
The canonical SMILES for 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione is CC(O)Cn1c(=O)[nH]c(=O)c2c1nc(-c1ccc(Oc3ccc(C(F)(F)F)cc3)cc1)n2C.
What is the InChIKey of 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione?
The InChIKey is WFPMYZPGODLMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3N4O4/c1-12(30)11-29-19-17(20(31)27-21(29)32)28(2)18(26-19)13-3-7-15(8-4-13)33-16-9-5-14(6-10-16)22(23,24)25/h3-10,12,30H,11H2,1-2H3,(H,27,31,32).
What are the key properties of 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione?
3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione has a molecular weight of 460.41 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-hydroxypropyl)-7-methyl-8-[4-[4-(trifluoromethyl)phenoxy]phenyl]purine-2,6-dione is sourced from PubChem (CID 171772624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).