7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

C103H104Br2Cl2FN23O16S2 — CID 159274150

About 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 159274150) has the molecular formula C103H104Br2Cl2FN23O16S2 and a molecular weight of 2233.96 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 159274150
• Molecular Formula: C103H104Br2Cl2FN23O16S2
• Molecular Weight: 2233.96 g/mol
• Exact Mass: 2229.52
• IUPAC Name: 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)n1.CN(C)Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1
• InChI: InChI=1S/C24H23BrN4O4.C23H24ClN5O3.C20H20BrN5O3S.C20H20FN5O3S.C16H17ClN4O3/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-26(2)13-16-8-6-10-18(12-16)32-22-25-20-19(21(30)28(4)23(31)27(20)3)29(22)14-15-7-5-9-17(24)11-15;2*1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12;1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-6-5-7-11(17)8-10/h5-6,8-13H,4,7,14H2,1-3H3;5-12H,13-14H2,1-4H3;2*5-8,10H,4,9,11H2,1-3H3;5-8H,4,9H2,1-3H3
• InChIKey: KYBWWPDTJFXXIF-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 409.16 Ų
• H-Bond Acceptors: 41
• Rotatable Bonds: 29
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2233.96
LogP ≤ 5	14.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	41

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 159274150) is 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCCC(=O)c1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCOc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Cl)c1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Br)cc2)n1.CCc1coc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(F)cc2)n1.CN(C)Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is KYBWWPDTJFXXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrN4O4.C23H24ClN5O3.C20H20BrN5O3S.C20H20FN5O3S.C16H17ClN4O3/c1-4-7-19(30)16-9-6-11-18(13-16)33-23-26-21-20(22(31)28(3)24(32)27(21)2)29(23)14-15-8-5-10-17(25)12-15;1-26(2)13-16-8-6-10-18(12-16)32-22-25-20-19(21(30)28(4)23(31)27(20)3)29(22)14-15-7-5-9-17(24)11-15;2*1-4-14-10-29-15(22-14)11-30-19-23-17-16(18(27)25(3)20(28)24(17)2)26(19)9-12-5-7-13(21)8-6-12;1-4-24-15-18-13-12(14(22)20(3)16(23)19(13)2)21(15)9-10-6-5-7-11(17)8-10/h5-6,8-13H,4,7,14H2,1-3H3;5-12H,13-14H2,1-4H3;2*5-8,10H,4,9,11H2,1-3H3;5-8H,4,9H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione?

7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2233.96 g/mol, XLogP of 14.09, 29 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-8-(3-butanoylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[(4-bromophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-[3-[(dimethylamino)methyl]phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-ethoxy-1,3-dimethylpurine-2,6-dione;8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-7-[(4-fluorophenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159274150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).