ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate

C24H20ClF3N4O6 — CID 90402666

IUPACethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H20ClF3N4O6/c1-3-36-18(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyZVVANMLRHUIPTL-UHFFFAOYSA-N
MW552.89 g/mol
LogP3.85
Rot. Bonds8

About ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate

ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate (PubChem CID 90402666) has the molecular formula C24H20ClF3N4O6 and a molecular weight of 552.89 g/mol. Its IUPAC name is ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate
PubChem CID90402666
Molecular FormulaC24H20ClF3N4O6
Molecular Weight552.89 g/mol
Exact Mass552.10
IUPAC Nameethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate
SMILESCCOC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
InChIInChI=1S/C24H20ClF3N4O6/c1-3-36-18(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,3,12-13H2,1-2H3
InChIKeyZVVANMLRHUIPTL-UHFFFAOYSA-N
XLogP3.85
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.89
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate?
The IUPAC name of ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate (CID 90402666) is ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate?
The canonical SMILES for ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate is CCOC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.
What is the InChIKey of ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate?
The InChIKey is ZVVANMLRHUIPTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N4O6/c1-3-36-18(33)13-32-21(34)19-20(30(2)23(32)35)29-22(31(19)12-14-7-9-15(25)10-8-14)37-16-5-4-6-17(11-16)38-24(26,27)28/h4-11H,3,12-13H2,1-2H3.
What are the key properties of ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate?
ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate has a molecular weight of 552.89 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-[(4-chlorophenyl)methyl]-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-1-yl]acetate is sourced from PubChem (CID 90402666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).