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

C22H18ClF3N4O3 — CID 85473050

IUPAC7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O3/c1-3-29-19(31)17-18(28(2)21(29)32)27-20(30(17)12-13-7-9-15(23)10-8-13)33-16-6-4-5-14(11-16)22(24,25)26/h4-11H,3,12H2,1-2H3
InChIKeyMBIVUGBBYWAPPS-UHFFFAOYSA-N
MW478.86 g/mol
LogP4.43
Rot. Bonds5

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

7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (PubChem CID 85473050) has the molecular formula C22H18ClF3N4O3 and a molecular weight of 478.86 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
PubChem CID85473050
Molecular FormulaC22H18ClF3N4O3
Molecular Weight478.86 g/mol
Exact Mass478.10
IUPAC Name7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
SMILESCCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C22H18ClF3N4O3/c1-3-29-19(31)17-18(28(2)21(29)32)27-20(30(17)12-13-7-9-15(23)10-8-13)33-16-6-4-5-14(11-16)22(24,25)26/h4-11H,3,12H2,1-2H3
InChIKeyMBIVUGBBYWAPPS-UHFFFAOYSA-N
XLogP4.43
TPSA71.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.86
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione (CID 85473050) is 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is CCn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
The InChIKey is MBIVUGBBYWAPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O3/c1-3-29-19(31)17-18(28(2)21(29)32)27-20(30(17)12-13-7-9-15(23)10-8-13)33-16-6-4-5-14(11-16)22(24,25)26/h4-11H,3,12H2,1-2H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione has a molecular weight of 478.86 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1-ethyl-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione is sourced from PubChem (CID 85473050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).