7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane

C42H35F6IN8O8 — CID 158154125

IUPAC7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane
SMILESCCI.CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.O=c1[nH]c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)[nH]1
InChIInChI=1S/C21H17F3N4O4.C19H13F3N4O4.C2H5I/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24;20-19(21,22)30-13-8-4-7-12(9-13)29-18-24-15-14(16(27)25-17(28)23-15)26(18)10-11-5-2-1-3-6-11;1-2-3/h3-11H,2,12H2,1H3,(H,26,29,30);1-9H,10H2,(H2,23,25,27,28);2H2,1H3
InChIKeyFVLYBDVDPROPSG-UHFFFAOYSA-N
MW1020.68 g/mol
LogP8.24
Rot. Bonds11

About 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane

7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane (PubChem CID 158154125) has the molecular formula C42H35F6IN8O8 and a molecular weight of 1020.68 g/mol. Its IUPAC name is 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane.

Molecular Properties

Compound Name7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane
PubChem CID158154125
Molecular FormulaC42H35F6IN8O8
Molecular Weight1020.68 g/mol
Exact Mass1020.15
IUPAC Name7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane
SMILESCCI.CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.O=c1[nH]c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)[nH]1
InChIInChI=1S/C21H17F3N4O4.C19H13F3N4O4.C2H5I/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24;20-19(21,22)30-13-8-4-7-12(9-13)29-18-24-15-14(16(27)25-17(28)23-15)26(18)10-11-5-2-1-3-6-11;1-2-3/h3-11H,2,12H2,1H3,(H,26,29,30);1-9H,10H2,(H2,23,25,27,28);2H2,1H3
InChIKeyFVLYBDVDPROPSG-UHFFFAOYSA-N
XLogP8.24
TPSA193.14 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001020.68
LogP ≤ 58.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-Fluorophenyl)methyl]-8-(3-methoxyphenoxy)-3,7-dimethylpurine-2,6-dione
CID 1303047
7-(3-methoxybenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 1227355
8-(3-methoxyphenoxy)-1,3-dimethyl-7-[3-(trifluoromethyl)benzyl]-3,7-dihydro-1H-purine-2,6-dione
CID 3516530
7-(2-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 4280649
7-(4-fluorobenzyl)-8-(3-methoxyphenoxy)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 24015423
7-[(2-Iodophenyl)methyl]-3-methyl-8-piperazin-1-yl-1-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
CID 17950257
8-(3-Aminopiperidin-1-yl)-3-benzyl-7-[[2-(difluoromethoxy)phenyl]methyl]purine-2,6-dione;8-(3-aminopiperidin-1-yl)-7-[(3-fluorophenyl)methyl]-3-methylpurine-2,6-dione
CID 69861812
1-[(3,4-Difluorophenyl)methyl]-9-[1-[(3,4-difluorophenyl)methyl]-8-[3-(4-methoxyphenyl)prop-1-ynyl]-3-methyl-2,6-dioxopurin-9-yl]-3-methyl-8-(3-phenylprop-1-ynyl)purine-2,6-dione
CID 69905282
7-[(2,5-Difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 71029619
8-[2-(3,5-Dimethoxyphenyl)ethylamino]-7-[(3-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 71029621
8-[2-(3,5-Dimethoxyphenyl)ethylamino]-7-[(2-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 71029633
7-[(2,6-Difluorophenyl)methyl]-8-[2-(3,5-dimethoxyphenyl)ethylamino]-1,3-dimethylpurine-2,6-dione
CID 71029674

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane?
The IUPAC name of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane (CID 158154125) is 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane.
What is the SMILES notation for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane?
The canonical SMILES for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane is CCI.CCn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccccc1.O=c1[nH]c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccccc2)[nH]1.
What is the InChIKey of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane?
The InChIKey is FVLYBDVDPROPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O4.C19H13F3N4O4.C2H5I/c1-2-27-17-16(18(29)26-19(27)30)28(12-13-7-4-3-5-8-13)20(25-17)31-14-9-6-10-15(11-14)32-21(22,23)24;20-19(21,22)30-13-8-4-7-12(9-13)29-18-24-15-14(16(27)25-17(28)23-15)26(18)10-11-5-2-1-3-6-11;1-2-3/h3-11H,2,12H2,1H3,(H,26,29,30);1-9H,10H2,(H2,23,25,27,28);2H2,1H3.
What are the key properties of 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane?
7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane has a molecular weight of 1020.68 g/mol, XLogP of 8.24, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-3-ethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-benzyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;iodoethane is sourced from PubChem (CID 158154125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).