7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

C23H20ClF3N4O5 — CID 90402471

IUPAC7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H20ClF3N4O5/c1-13(32)11-31-20(33)18-19(29(2)22(31)34)28-21(30(18)12-14-6-8-15(24)9-7-14)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10,13,32H,11-12H2,1-2H3
InChIKeyORGPMDIWPCQLCE-UHFFFAOYSA-N
MW524.88 g/mol
LogP3.67
Rot. Bonds7

About 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 90402471) has the molecular formula C23H20ClF3N4O5 and a molecular weight of 524.88 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID90402471
Molecular FormulaC23H20ClF3N4O5
Molecular Weight524.88 g/mol
Exact Mass524.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C23H20ClF3N4O5/c1-13(32)11-31-20(33)18-19(29(2)22(31)34)28-21(30(18)12-14-6-8-15(24)9-7-14)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10,13,32H,11-12H2,1-2H3
InChIKeyORGPMDIWPCQLCE-UHFFFAOYSA-N
XLogP3.67
TPSA100.51 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.88
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 90402471) is 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is CC(O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is ORGPMDIWPCQLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N4O5/c1-13(32)11-31-20(33)18-19(29(2)22(31)34)28-21(30(18)12-14-6-8-15(24)9-7-14)35-16-4-3-5-17(10-16)36-23(25,26)27/h3-10,13,32H,11-12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 524.88 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-(2-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 90402471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).