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

C21H16ClF3N4O4 — CID 86298710

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O4/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-6-8-13(22)9-7-12)19(26-17)32-14-4-3-5-15(10-14)33-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyZCVOLPHQBDWROF-UHFFFAOYSA-N
MW480.83 g/mol
LogP3.83
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (PubChem CID 86298710) has the molecular formula C21H16ClF3N4O4 and a molecular weight of 480.83 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
PubChem CID86298710
Molecular FormulaC21H16ClF3N4O4
Molecular Weight480.83 g/mol
Exact Mass480.08
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C21H16ClF3N4O4/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-6-8-13(22)9-7-12)19(26-17)32-14-4-3-5-15(10-14)33-21(23,24)25/h3-10H,11H2,1-2H3
InChIKeyZCVOLPHQBDWROF-UHFFFAOYSA-N
XLogP3.83
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.83
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione (CID 86298710) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is 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]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
The InChIKey is ZCVOLPHQBDWROF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClF3N4O4/c1-27-17-16(18(30)28(2)20(27)31)29(11-12-6-8-13(22)9-7-12)19(26-17)32-14-4-3-5-15(10-14)33-21(23,24)25/h3-10H,11H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione has a molecular weight of 480.83 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione is sourced from PubChem (CID 86298710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).