8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane

C64H49BrCl6F9IN12O9 — CID 158988732

IUPAC8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane
SMILESCCI.CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3.C13H10BrClN4O2.C7H4ClF3O.C2H5I/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25;1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31);2-5H,6H2,1H3,(H,17,20,21);1-3,12H;2H2,1H3
InChIKeyJPWYVFCHQFQYMS-UHFFFAOYSA-N
MW1720.68 g/mol
LogP16.07
Rot. Bonds11

About 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane

8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane (PubChem CID 158988732) has the molecular formula C64H49BrCl6F9IN12O9 and a molecular weight of 1720.68 g/mol. Its IUPAC name is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane.

Molecular Properties

Compound Name8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane
PubChem CID158988732
Molecular FormulaC64H49BrCl6F9IN12O9
Molecular Weight1720.68 g/mol
Exact Mass1716.00
IUPAC Name8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane
SMILESCCI.CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3.C13H10BrClN4O2.C7H4ClF3O.C2H5I/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25;1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31);2-5H,6H2,1H3,(H,17,20,21);1-3,12H;2H2,1H3
InChIKeyJPWYVFCHQFQYMS-UHFFFAOYSA-N
XLogP16.07
TPSA245.87 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001720.68
LogP ≤ 516.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane with MolForge

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Related Compounds

8-[3-[3-[2-chloro-5-[[2-hydroxy-1-(3-hydroxypropyl)-3-methyl-6-oxo-8-[3-[3-(trifluoromethoxy)phenyl]propoxy]-2H-purin-7-yl]methyl]phenyl]-5-(trifluoromethoxy)phenyl]propoxy]-7-[(4-chlorophenyl)methyl]-3-methyl-1-[3-(oxan-2-yloxy)propyl]purine-2,6-dione
CID 139452314
2-(3-Bromopropoxy)oxane;bis(1-butyl-7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione);7-[(4-chlorophenyl)methyl]-8-[[2-fluoro-5-(trifluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
CID 157269600
1-(2-Bromoethyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[2-(dimethylamino)ethyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;propane;hydrochloride
CID 157315661
8-Bromo-7-[2-(4-chlorophenyl)ethyl]-1,3-dimethylpurine-2,6-dione;7-[2-(4-chlorophenyl)ethyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol
CID 157512065
8-Bromo-7-[(4-chlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione;3-methylphenol
CID 157536272
8-Bromo-7-[(4-chlorophenyl)methyl]-1-[2-(1-hydroxycyclopropyl)ethyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-chloro-5-(trifluoromethoxy)phenoxy]-1-(3-hydroxypropyl)-3-methylpurine-2,6-dione;3-chloro-5-(trifluoromethoxy)phenol
CID 157589626
2-Bromoethanol;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione
CID 157637437
8-Bromo-1-butyl-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;1-butyl-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-[3-(trifluoromethoxy)anilino]purine-2,6-dione;ethanol;methane;3-(trifluoromethoxy)aniline
CID 157657674
1-[2-(2-Aminoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1-bromo-2-(2-bromoethoxy)ethane;1-[2-(2-bromoethoxy)ethyl]-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione
CID 157769982
7-[(4-Chlorophenyl)methyl]-1-(2-isocyanoethyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;isocyanoethene
CID 158111479
8-Chloro-7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(3-hydroxycyclobutyl)-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-1-(3-methylcyclobutyl)-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;3-(trifluoromethoxy)phenol
CID 158240623
3-benzyl-8-chloro-7-[(4-chlorophenyl)methyl]-1-methylpurine-2,6-dione;3-benzyl-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethyl)phenoxy]purine-2,6-dione;bromomethylbenzene;8-chloro-7-[(4-chlorophenyl)methyl]-1-methyl-3H-purine-2,6-dione;3-(trifluoromethyl)phenol
CID 158374518

Frequently Asked Questions

What is the IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane?
The IUPAC name of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane (CID 158988732) is 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane.
What is the SMILES notation for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane?
The canonical SMILES for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane is CCI.CCn1c(=O)c2c(nc(Oc3ccc(Cl)c(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.Cn1c(=O)[nH]c(=O)c2c1nc(Br)n2Cc1ccc(Cl)cc1.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1ccc(Cl)c(C(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Oc1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane?
The InChIKey is JPWYVFCHQFQYMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2F3N4O3.C20H13Cl2F3N4O3.C13H10BrClN4O2.C7H4ClF3O.C2H5I/c1-3-30-19(32)17-18(29(2)21(30)33)28-20(31(17)11-12-4-6-13(23)7-5-12)34-14-8-9-16(24)15(10-14)22(25,26)27;1-28-16-15(17(30)27-18(28)31)29(9-10-2-4-11(21)5-3-10)19(26-16)32-12-6-7-14(22)13(8-12)20(23,24)25;1-18-10-9(11(20)17-13(18)21)19(12(14)16-10)6-7-2-4-8(15)5-3-7;8-6-2-1-4(12)3-5(6)7(9,10)11;1-2-3/h4-10H,3,11H2,1-2H3;2-8H,9H2,1H3,(H,27,30,31);2-5H,6H2,1H3,(H,17,20,21);1-3,12H;2H2,1H3.
What are the key properties of 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane?
8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane has a molecular weight of 1720.68 g/mol, XLogP of 16.07, 11 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-7-[(4-chlorophenyl)methyl]-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-1-ethyl-3-methylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[4-chloro-3-(trifluoromethyl)phenoxy]-3-methylpurine-2,6-dione;4-chloro-3-(trifluoromethyl)phenol;iodoethane is sourced from PubChem (CID 158988732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).