1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

C43H42BrF6N9O8S2 — CID 161028643

About 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione

1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (PubChem CID 161028643) has the molecular formula C43H42BrF6N9O8S2 and a molecular weight of 1070.89 g/mol. Its IUPAC name is 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• PubChem CID: 161028643
• Molecular Formula: C43H42BrF6N9O8S2
• Molecular Weight: 1070.89 g/mol
• Exact Mass: 1069.17
• IUPAC Name: 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione
• SMILES: CCc1coc(CSC2=Nc3c(c(=O)n(C)c(=O)n3C)C2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC(F)(F)F)c2)n1.FC(F)(F)Oc1cccc(CBr)c1
• InChI: InChI=1S/C21H20F3N5O4S.C14H16N4O3S.C8H6BrF3O/c1-4-13-10-32-15(25-13)11-34-19-26-17-16(18(30)28(3)20(31)27(17)2)29(19)9-12-6-5-7-14(8-12)33-21(22,23)24;1-4-8-6-21-10(15-8)7-22-11-5-9-12(16-11)17(2)14(20)18(3)13(9)19;9-5-6-2-1-3-7(4-6)13-8(10,11)12/h5-8,10H,4,9,11H2,1-3H3;6H,4-5,7H2,1-3H3;1-4H,5H2
• InChIKey: TZHZOYDCTRULEP-UHFFFAOYSA-N
• XLogP: 7.86
• TPSA: 188.70 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.89
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
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 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The IUPAC name of 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione (CID 161028643) is 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione.

What is the SMILES notation for 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The canonical SMILES for 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is CCc1coc(CSC2=Nc3c(c(=O)n(C)c(=O)n3C)C2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC(F)(F)F)c2)n1.FC(F)(F)Oc1cccc(CBr)c1.

What is the InChIKey of 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

The InChIKey is TZHZOYDCTRULEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N5O4S.C14H16N4O3S.C8H6BrF3O/c1-4-13-10-32-15(25-13)11-34-19-26-17-16(18(30)28(3)20(31)27(17)2)29(19)9-12-6-5-7-14(8-12)33-21(22,23)24;1-4-8-6-21-10(15-8)7-22-11-5-9-12(16-11)17(2)14(20)18(3)13(9)19;9-5-6-2-1-3-7(4-6)13-8(10,11)12/h5-8,10H,4,9,11H2,1-3H3;6H,4-5,7H2,1-3H3;1-4H,5H2.

What are the key properties of 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione?

1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione has a molecular weight of 1070.89 g/mol, XLogP of 7.86, 12 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-3-(trifluoromethoxy)benzene;6-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione is sourced from PubChem (CID 161028643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).