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
C74H58BrCl5F6N12O8 — CID 158374518
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-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
SMILESBrCc1ccccc1.Cn1c(=O)[nH]c2nc(Cl)n(Cc3ccc(Cl)cc3)c2c1=O.Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C27H20ClF3N4O3.C20H16Cl2N4O2.C13H10Cl2N4O2.C7H7Br.C7H5F3O/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-20(28)13-11-18)38-21-9-5-8-19(14-21)27(29,30)31;1-24-18(27)16-17(26(20(24)28)12-13-5-3-2-4-6-13)23-19(22)25(16)11-14-7-9-15(21)10-8-14;1-18-11(20)9-10(17-13(18)21)16-12(15)19(9)6-7-2-4-8(14)5-3-7;8-6-7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5/h2-14H,15-16H2,1H3;2-10H,11-12H2,1H3;2-5H,6H2,1H3,(H,17,21);1-5H,6H2;1-4,11H
InChIKeyGVAIYNPCCXMVRK-UHFFFAOYSA-N
MW1614.51 g/mol
LogP15.53
Rot. Bonds13
About 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
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 (PubChem CID 158374518) has the molecular formula C74H58BrCl5F6N12O8 and a molecular weight of 1614.51 g/mol. Its IUPAC name is 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.
Molecular Properties
| Compound Name | 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 |
|---|---|
| PubChem CID | 158374518 |
| Molecular Formula | C74H58BrCl5F6N12O8 |
| Molecular Weight | 1614.51 g/mol |
| Exact Mass | 1610.20 |
| IUPAC Name | 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 |
| SMILES | BrCc1ccccc1.Cn1c(=O)[nH]c2nc(Cl)n(Cc3ccc(Cl)cc3)c2c1=O.Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Oc1cccc(C(F)(F)F)c1 |
| InChI | InChI=1S/C27H20ClF3N4O3.C20H16Cl2N4O2.C13H10Cl2N4O2.C7H7Br.C7H5F3O/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-20(28)13-11-18)38-21-9-5-8-19(14-21)27(29,30)31;1-24-18(27)16-17(26(20(24)28)12-13-5-3-2-4-6-13)23-19(22)25(16)11-14-7-9-15(21)10-8-14;1-18-11(20)9-10(17-13(18)21)16-12(15)19(9)6-7-2-4-8(14)5-3-7;8-6-7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5/h2-14H,15-16H2,1H3;2-10H,11-12H2,1H3;2-5H,6H2,1H3,(H,17,21);1-5H,6H2;1-4,11H |
| InChIKey | GVAIYNPCCXMVRK-UHFFFAOYSA-N |
| XLogP | 15.53 |
| TPSA | 225.78 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 13 |
| Heavy Atoms | 106 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1614.51 |
| LogP ≤ 5 | 15.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is BrCc1ccccc1.Cn1c(=O)[nH]c2nc(Cl)n(Cc3ccc(Cl)cc3)c2c1=O.Cn1c(=O)c2c(nc(Cl)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Cn1c(=O)c2c(nc(Oc3cccc(C(F)(F)F)c3)n2Cc2ccc(Cl)cc2)n(Cc2ccccc2)c1=O.Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 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?
The InChIKey is GVAIYNPCCXMVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20ClF3N4O3.C20H16Cl2N4O2.C13H10Cl2N4O2.C7H7Br.C7H5F3O/c1-33-24(36)22-23(35(26(33)37)16-17-6-3-2-4-7-17)32-25(34(22)15-18-10-12-20(28)13-11-18)38-21-9-5-8-19(14-21)27(29,30)31;1-24-18(27)16-17(26(20(24)28)12-13-5-3-2-4-6-13)23-19(22)25(16)11-14-7-9-15(21)10-8-14;1-18-11(20)9-10(17-13(18)21)16-12(15)19(9)6-7-2-4-8(14)5-3-7;8-6-7-4-2-1-3-5-7;8-7(9,10)5-2-1-3-6(11)4-5/h2-14H,15-16H2,1H3;2-10H,11-12H2,1H3;2-5H,6H2,1H3,(H,17,21);1-5H,6H2;1-4,11H.
What are the key properties of 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?
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 has a molecular weight of 1614.51 g/mol, XLogP of 15.53, 13 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158374518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158374518 — identifiers, structure, computed properties (public domain)
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