7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate

C93H95Br5N20O17 — CID 158206065

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate (PubChem CID 158206065) has the molecular formula C93H95Br5N20O17 and a molecular weight of 2164.43 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate
• PubChem CID: 158206065
• Molecular Formula: C93H95Br5N20O17
• Molecular Weight: 2164.43 g/mol
• Exact Mass: 2158.31
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate
• SMILES: CCOC(=O)/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(CCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O
• InChI: InChI=1S/C22H21BrN4O2.C19H21BrN4O4.C19H19BrN4O4.C18H19BrN4O4.C15H15BrN4O3/c1-25-20-19(21(28)26(2)22(25)29)27(14-16-9-6-10-17(23)13-16)18(24-20)12-11-15-7-4-3-5-8-15;2*1-4-28-15(25)9-8-14-21-17-16(18(26)23(3)19(27)22(17)2)24(14)11-12-6-5-7-13(20)10-12;1-4-27-14(24)9-13-20-16-15(17(25)22(3)18(26)21(16)2)23(13)10-11-6-5-7-12(19)8-11;1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9/h3-10,13H,11-12,14H2,1-2H3;5-7,10H,4,8-9,11H2,1-3H3;5-10H,4,11H2,1-3H3;5-8H,4,9-10H2,1-3H3;3-6,21H,7-8H2,1-2H3/b;;9-8+
• InChIKey: GBMWXYZLLHSSAH-BUABJRBLSA-N
• XLogP: 8.68
• TPSA: 408.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 37
• Rotatable Bonds: 24
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.43
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate (CID 158206065) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate is CCOC(=O)/C=C/c1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)CCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCOC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.Cn1c(=O)c2c(nc(CCc3ccccc3)n2Cc2cccc(Br)c2)n(C)c1=O.Cn1c(=O)c2c(nc(CO)n2Cc2cccc(Br)c2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate?

The InChIKey is GBMWXYZLLHSSAH-BUABJRBLSA-N. The full InChI is InChI=1S/C22H21BrN4O2.C19H21BrN4O4.C19H19BrN4O4.C18H19BrN4O4.C15H15BrN4O3/c1-25-20-19(21(28)26(2)22(25)29)27(14-16-9-6-10-17(23)13-16)18(24-20)12-11-15-7-4-3-5-8-15;2*1-4-28-15(25)9-8-14-21-17-16(18(26)23(3)19(27)22(17)2)24(14)11-12-6-5-7-13(20)10-12;1-4-27-14(24)9-13-20-16-15(17(25)22(3)18(26)21(16)2)23(13)10-11-6-5-7-12(19)8-11;1-18-13-12(14(22)19(2)15(18)23)20(11(8-21)17-13)7-9-4-3-5-10(16)6-9/h3-10,13H,11-12,14H2,1-2H3;5-7,10H,4,8-9,11H2,1-3H3;5-10H,4,11H2,1-3H3;5-8H,4,9-10H2,1-3H3;3-6,21H,7-8H2,1-2H3/b;;9-8+;;.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate has a molecular weight of 2164.43 g/mol, XLogP of 8.68, 24 rotatable bonds, 1 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-phenylethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-(hydroxymethyl)-1,3-dimethylpurine-2,6-dione;ethyl 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]acetate;ethyl 3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]propanoate;ethyl (E)-3-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]prop-2-enoate is sourced from PubChem (CID 158206065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).