1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride

C73H66Br3Cl4F9N14O15 — CID 159960548

About 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride

1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride (PubChem CID 159960548) has the molecular formula C73H66Br3Cl4F9N14O15 and a molecular weight of 1931.92 g/mol. Its IUPAC name is 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride.

Molecular Properties

• Compound Name: 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride
• PubChem CID: 159960548
• Molecular Formula: C73H66Br3Cl4F9N14O15
• Molecular Weight: 1931.92 g/mol
• Exact Mass: 1926.10
• IUPAC Name: 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride
• SMILES: CN(C)CC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CNC.Cl.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CC(=O)CBr)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O=C(CBr)CBr
• InChI: InChI=1S/C25H23ClF3N5O5.C23H17BrClF3N4O5.C20H14ClF3N4O4.C3H4Br2O.C2H7N.ClH/c1-31(2)13-17(35)14-34-22(36)20-21(32(3)24(34)37)30-23(33(20)12-15-7-9-16(26)10-8-15)38-18-5-4-6-19(11-18)39-25(27,28)29;1-30-19-18(20(34)32(22(30)35)12-15(33)10-24)31(11-13-5-7-14(25)8-6-13)21(29-19)36-16-3-2-4-17(9-16)37-23(26,27)28;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;4-1-3(6)2-5;1-3-2;/h4-11H,12-14H2,1-3H3;2-9H,10-12H2,1H3;2-9H,10H2,1H3,(H,26,29,30);1-2H2;3H,1-2H3;1H
• InChIKey: MCBQBOHUQOGAPH-UHFFFAOYSA-N
• XLogP: 13.09
• TPSA: 318.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.92
LogP ≤ 5	13.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride?

The IUPAC name of 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride (CID 159960548) is 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride.

What is the SMILES notation for 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride?

The canonical SMILES for 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride is CN(C)CC(=O)Cn1c(=O)c2c(nc(Oc3cccc(OC(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.CNC.Cl.Cn1c(=O)[nH]c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.Cn1c(=O)n(CC(=O)CBr)c(=O)c2c1nc(Oc1cccc(OC(F)(F)F)c1)n2Cc1ccc(Cl)cc1.O=C(CBr)CBr.

What is the InChIKey of 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride?

The InChIKey is MCBQBOHUQOGAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N5O5.C23H17BrClF3N4O5.C20H14ClF3N4O4.C3H4Br2O.C2H7N.ClH/c1-31(2)13-17(35)14-34-22(36)20-21(32(3)24(34)37)30-23(33(20)12-15-7-9-16(26)10-8-15)38-18-5-4-6-19(11-18)39-25(27,28)29;1-30-19-18(20(34)32(22(30)35)12-15(33)10-24)31(11-13-5-7-14(25)8-6-13)21(29-19)36-16-3-2-4-17(9-16)37-23(26,27)28;1-27-16-15(17(29)26-18(27)30)28(10-11-5-7-12(21)8-6-11)19(25-16)31-13-3-2-4-14(9-13)32-20(22,23)24;4-1-3(6)2-5;1-3-2;/h4-11H,12-14H2,1-3H3;2-9H,10-12H2,1H3;2-9H,10H2,1H3,(H,26,29,30);1-2H2;3H,1-2H3;1H.

What are the key properties of 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride?

1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride has a molecular weight of 1931.92 g/mol, XLogP of 13.09, 24 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-bromo-2-oxopropyl)-7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-[3-(dimethylamino)-2-oxopropyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;7-[(4-chlorophenyl)methyl]-3-methyl-8-[3-(trifluoromethoxy)phenoxy]purine-2,6-dione;1,3-dibromopropan-2-one;N-methylmethanamine;hydrochloride is sourced from PubChem (CID 159960548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).