7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate

C115H105Br5N22O16 — CID 161276380

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate (PubChem CID 161276380) has the molecular formula C115H105Br5N22O16 and a molecular weight of 2450.76 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
• PubChem CID: 161276380
• Molecular Formula: C115H105Br5N22O16
• Molecular Weight: 2450.76 g/mol
• Exact Mass: 2444.40
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate
• SMILES: C#Cc1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1coc(-c2cccc(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.Cc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1
• InChI: InChI=1S/C25H22BrN5O3.C24H20BrN5O4.C24H23BrN4O4.C23H19BrN4O2.C19H21BrN4O3/c1-15-14-34-23(27-15)18-8-4-6-16(10-18)12-20-28-22-21(24(32)30(3)25(33)29(22)2)31(20)13-17-7-5-9-19(26)11-17;1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-4-15-7-5-8-16(11-15)13-19-25-21-20(22(29)27(3)23(30)26(21)2)28(19)14-17-9-6-10-18(24)12-17;1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h4-11,14H,12-13H2,1-3H3;4-11,13H,12H2,1-3H3;5-12H,4,13-14H2,1-3H3;1,5-12H,13-14H2,2-3H3;6-8,10H,4-5,9,11H2,1-3H3
• InChIKey: VEMLUJDLQDDTDO-UHFFFAOYSA-N
• XLogP: 16.24
• TPSA: 413.76 Ų
• H-Bond Acceptors: 38
• Rotatable Bonds: 26
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2450.76
LogP ≤ 5	16.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate (CID 161276380) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate is C#Cc1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCCC(=O)c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1coc(-c2cccc(Cc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.Cc1coc(-c2cccc(Oc3nc4c(c(=O)n(C)c(=O)n4C)n3Cc3cccc(Br)c3)c2)n1.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?

The InChIKey is VEMLUJDLQDDTDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN5O3.C24H20BrN5O4.C24H23BrN4O4.C23H19BrN4O2.C19H21BrN4O3/c1-15-14-34-23(27-15)18-8-4-6-16(10-18)12-20-28-22-21(24(32)30(3)25(33)29(22)2)31(20)13-17-7-5-9-19(26)11-17;1-14-13-33-21(26-14)16-7-5-9-18(11-16)34-23-27-20-19(22(31)29(3)24(32)28(20)2)30(23)12-15-6-4-8-17(25)10-15;1-4-33-23(31)17-9-5-7-15(11-17)13-19-26-21-20(22(30)28(3)24(32)27(21)2)29(19)14-16-8-6-10-18(25)12-16;1-4-15-7-5-8-16(11-15)13-19-25-21-20(22(29)27(3)23(30)26(21)2)28(19)14-17-9-6-10-18(24)12-17;1-4-5-9-14(25)16-21-17-15(18(26)23(3)19(27)22(17)2)24(16)11-12-7-6-8-13(20)10-12/h4-11,14H,12-13H2,1-3H3;4-11,13H,12H2,1-3H3;5-12H,4,13-14H2,1-3H3;1,5-12H,13-14H2,2-3H3;6-8,10H,4-5,9,11H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate has a molecular weight of 2450.76 g/mol, XLogP of 16.24, 26 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[3-(4-methyl-1,3-oxazol-2-yl)phenoxy]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-[[3-(4-methyl-1,3-oxazol-2-yl)phenyl]methyl]purine-2,6-dione;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-pentanoylpurine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-ethynylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;ethyl 3-[[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]methyl]benzoate is sourced from PubChem (CID 161276380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).