7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

C₁₀₁H₁₁₁BrClF₆N₂₁O₁₇S — CID 159211219

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (PubChem CID 159211219) has the molecular formula C₁₀₁H₁₁₁BrClF₆N₂₁O₁₇S and a molecular weight of 2152.54 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 159211219
• Molecular Formula: C₁₀₁H₁₁₁BrClF₆N₂₁O₁₇S
• Molecular Weight: 2152.54 g/mol
• Exact Mass: 2149.70
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• SMILES: CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(OC(C)(F)F)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC(F)(F)F)c2)n1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1
• InChI: InChI=1S/C21H19BrN4O3.C21H20F3N5O4S.C21H26F2N4O4.C19H23ClN4O3.C19H23FN4O3/c1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14;1-4-13-10-32-15(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;1-5-11-30-12-10-16-24-18-17(19(28)26(4)20(29)25(18)3)27(16)13-14-6-8-15(9-7-14)31-21(2,22)23;1-4-9-27-10-8-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-6-5-7-14(20)11-13;1-4-10-27-11-9-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-5-7-14(20)8-6-13/h4-11H,12H2,1-3H3;5-8,10H,4,9,11H2,1-3H3;6-9H,5,10-13H2,1-4H3;5-7,11H,4,8-10,12H2,1-3H3;5-8H,4,9-12H2,1-3H3
• InChIKey: KQNADFNPJRTHNW-UHFFFAOYSA-N
• XLogP: 12.71
• TPSA: 390.51 Ų
• H-Bond Acceptors: 39
• Rotatable Bonds: 34
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2152.54
LogP ≤ 5	12.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (CID 159211219) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(F)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(OC(C)(F)F)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(OC(F)(F)F)c2)n1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is KQNADFNPJRTHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN4O3.C21H20F3N5O4S.C21H26F2N4O4.C19H23ClN4O3.C19H23FN4O3/c1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14;1-4-13-10-32-15(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;1-5-11-30-12-10-16-24-18-17(19(28)26(4)20(29)25(18)3)27(16)13-14-6-8-15(9-7-14)31-21(2,22)23;1-4-9-27-10-8-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-6-5-7-14(20)11-13;1-4-10-27-11-9-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-5-7-14(20)8-6-13/h4-11H,12H2,1-3H3;5-8,10H,4,9,11H2,1-3H3;6-9H,5,10-13H2,1-4H3;5-7,11H,4,8-10,12H2,1-3H3;5-8H,4,9-12H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 2152.54 g/mol, XLogP of 12.71, 34 rotatable bonds, 0 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[[4-(1,1-difluoroethoxy)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethyl-7-[[3-(trifluoromethoxy)phenyl]methyl]purine-2,6-dione;7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 159211219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159211219 — identifiers, structure, computed properties (public domain)

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