7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride

C44H37Cl3F6N8O10S — CID 159505538

IUPAC7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.O=S(Cl)Cl
InChIInChI=1S/C22H18ClF3N4O4.C22H19F3N4O5.Cl2OS/c1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-4(2)3/h3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;
InChIKeyLZXZYGYNXQJYTD-UHFFFAOYSA-N
MW1090.24 g/mol
LogP7.62
Rot. Bonds12

About 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride

7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride (PubChem CID 159505538) has the molecular formula C44H37Cl3F6N8O10S and a molecular weight of 1090.24 g/mol. Its IUPAC name is 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride.

Molecular Properties

Compound Name7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride
PubChem CID159505538
Molecular FormulaC44H37Cl3F6N8O10S
Molecular Weight1090.24 g/mol
Exact Mass1088.13
IUPAC Name7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride
SMILESCn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.O=S(Cl)Cl
InChIInChI=1S/C22H18ClF3N4O4.C22H19F3N4O5.Cl2OS/c1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-4(2)3/h3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;
InChIKeyLZXZYGYNXQJYTD-UHFFFAOYSA-N
XLogP7.62
TPSA197.86 Ų
H-Bond Donors1
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001090.24
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride with MolForge

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Related Compounds

7-[(4-Chlorophenyl)methyl]-3-methyl-1-(3-oxidanylpropyl)-8-[3-(trifluoromethyloxy)phenoxy]purine-2,6-dione
CID 85473438
1-(3-Hydroxypropyl)-7-[(4-methoxyphenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402334
7-[(4-Chlorophenyl)methyl]-3-(2-hydroxyethyl)-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402341
7-benzyl-3-ethyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402349
7-[[4-[(Dimethylamino)methyl]phenyl]methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402352
7-(4-chlorobenzyl)-1-(2-hydroxypropyl)-3-methyl-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402471
7-[(4-Chlorophenyl)methyl]-1-[(2-hydroxycyclopentyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402472
7-(4-chlorobenzyl)-3-methyl-1-(2-(4-methylpiperazin-1-yl)-2-oxoethyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402487
7-[(4-Fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 90402583
7-(4-chlorobenzyl)-1-((1-(hydroxymethyl)cyclopropyl)methyl)-3-methyl-8-(3(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402592
4-[[1-(3-Hydroxypropyl)-3-methyl-2,6-dioxo-8-[3-(trifluoromethoxy)phenoxy]purin-7-yl]methyl]benzonitrile
CID 90402632
7-benzyl-1-(3-hydroxypropyl)-8-(3-(trifluoromethoxy)phenoxy)-1H-purine-2,6(3H,7H)-dione
CID 90402636

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride?
The IUPAC name of 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride (CID 159505538) is 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride.
What is the SMILES notation for 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride?
The canonical SMILES for 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride is Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CCl)cc2)n(C)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(CO)cc2)n(C)c1=O.O=S(Cl)Cl.
What is the InChIKey of 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride?
The InChIKey is LZXZYGYNXQJYTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClF3N4O4.C22H19F3N4O5.Cl2OS/c1-28-18-17(19(31)29(2)21(28)32)30(12-14-8-6-13(11-23)7-9-14)20(27-18)33-15-4-3-5-16(10-15)34-22(24,25)26;1-27-18-17(19(31)28(2)21(27)32)29(11-13-6-8-14(12-30)9-7-13)20(26-18)33-15-4-3-5-16(10-15)34-22(23,24)25;1-4(2)3/h3-10H,11-12H2,1-2H3;3-10,30H,11-12H2,1-2H3;.
What are the key properties of 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride?
7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride has a molecular weight of 1090.24 g/mol, XLogP of 7.62, 12 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(chloromethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[[4-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;thionyl dichloride is sourced from PubChem (CID 159505538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).