methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate

C23H19F3N4O6 — CID 90404068

IUPACmethyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H19F3N4O6/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26/h4-11H,12H2,1-3H3
InChIKeyQSZMRVXKWGEWMN-UHFFFAOYSA-N
MW504.42 g/mol
LogP2.96
Rot. Bonds6

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

methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate (PubChem CID 90404068) has the molecular formula C23H19F3N4O6 and a molecular weight of 504.42 g/mol. Its IUPAC name is methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate
PubChem CID90404068
Molecular FormulaC23H19F3N4O6
Molecular Weight504.42 g/mol
Exact Mass504.13
IUPAC Namemethyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C23H19F3N4O6/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26/h4-11H,12H2,1-3H3
InChIKeyQSZMRVXKWGEWMN-UHFFFAOYSA-N
XLogP2.96
TPSA106.58 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate (CID 90404068) is methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2c(Oc3cccc(OC(F)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate?
The InChIKey is QSZMRVXKWGEWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O6/c1-28-18-17(19(31)29(2)22(28)33)30(12-13-7-9-14(10-8-13)20(32)34-3)21(27-18)35-15-5-4-6-16(11-15)36-23(24,25)26/h4-11H,12H2,1-3H3.
What are the key properties of methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate?
methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate has a molecular weight of 504.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1,3-dimethyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzoate is sourced from PubChem (CID 90404068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).