3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride

C70H66Br3Cl4F9N14O12 — CID 159818601

About 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride

3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride (PubChem CID 159818601) has the molecular formula C70H66Br3Cl4F9N14O12 and a molecular weight of 1847.89 g/mol. Its IUPAC name is 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride
• PubChem CID: 159818601
• Molecular Formula: C70H66Br3Cl4F9N14O12
• Molecular Weight: 1847.89 g/mol
• Exact Mass: 1842.11
• IUPAC Name: 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride
• SMILES: BrCCBr.CN(C)CCn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.CNC.Cl.Cn1c(=O)[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCBr)c1=O
• InChI: InChI=1S/C24H23ClF3N5O4.C22H17BrClF3N4O4.C20H14ClF3N4O4.C2H4Br2.C2H7N.ClH/c1-30(2)11-12-32-20-19(21(34)31(3)23(32)35)33(14-15-7-9-16(25)10-8-15)22(29-20)36-17-5-4-6-18(13-17)37-24(26,27)28;1-29-19(32)17-18(30(10-9-23)21(29)33)28-20(31(17)12-13-5-7-14(24)8-6-13)34-15-3-2-4-16(11-15)35-22(25,26)27;1-27-17(29)15-16(25-18(27)30)26-19(28(15)10-11-5-7-12(21)8-6-11)31-13-3-2-4-14(9-13)32-20(22,23)24;3-1-2-4;1-3-2;/h4-10,13H,11-12,14H2,1-3H3;2-8,11H,9-10,12H2,1H3;2-9H,10H2,1H3,(H,25,30);1-2H2;3H,1-2H3;1H
• InChIKey: SDKJLOWEBMZSBY-UHFFFAOYSA-N
• XLogP: 14.38
• TPSA: 266.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1847.89
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride?

The IUPAC name of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride (CID 159818601) is 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride.

What is the SMILES notation for 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride?

The canonical SMILES for 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride is BrCCBr.CN(C)CCn1c(=O)n(C)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.CNC.Cl.Cn1c(=O)[nH]c2nc(Oc3cccc(OC(F)(F)F)c3)n(Cc3ccc(Cl)cc3)c2c1=O.Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(CCBr)c1=O.

What is the InChIKey of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride?

The InChIKey is SDKJLOWEBMZSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O4.C22H17BrClF3N4O4.C20H14ClF3N4O4.C2H4Br2.C2H7N.ClH/c1-30(2)11-12-32-20-19(21(34)31(3)23(32)35)33(14-15-7-9-16(25)10-8-15)22(29-20)36-17-5-4-6-18(13-17)37-24(26,27)28;1-29-19(32)17-18(30(10-9-23)21(29)33)28-20(31(17)12-13-5-7-14(24)8-6-13)34-15-3-2-4-16(11-15)35-22(25,26)27;1-27-17(29)15-16(25-18(27)30)26-19(28(15)10-11-5-7-12(21)8-6-11)31-13-3-2-4-14(9-13)32-20(22,23)24;3-1-2-4;1-3-2;/h4-10,13H,11-12,14H2,1-3H3;2-8,11H,9-10,12H2,1H3;2-9H,10H2,1H3,(H,25,30);1-2H2;3H,1-2H3;1H.

What are the key properties of 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride?

3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride has a molecular weight of 1847.89 g/mol, XLogP of 14.38, 21 rotatable bonds, 2 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bromoethyl)-7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-[2-(dimethylamino)ethyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-methyl-8-[3-(trifluoromethoxy)phenoxy]-3H-purine-2,6-dione;1,2-dibromoethane;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 159818601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).