2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione

C88H98Br5N21O12 — CID 159772589

About 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione (PubChem CID 159772589) has the molecular formula C88H98Br5N21O12 and a molecular weight of 2041.41 g/mol. Its IUPAC name is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione
• PubChem CID: 159772589
• Molecular Formula: C88H98Br5N21O12
• Molecular Weight: 2041.41 g/mol
• Exact Mass: 2035.36
• IUPAC Name: 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione
• SMILES: C=Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCNC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1
• InChI: InChI=1S/C19H22BrN5O3.C19H23BrN4O3.2C17H19BrN4O2.C16H15BrN4O2/c1-4-8-21-15(26)10-14-22-17-16(18(27)24(3)19(28)23(17)2)25(14)11-12-6-5-7-13(20)9-12;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;2*1-4-6-13-19-15-14(16(23)21(3)17(24)20(15)2)22(13)10-11-7-5-8-12(18)9-11;1-4-12-18-14-13(15(22)20(3)16(23)19(14)2)21(12)9-10-6-5-7-11(17)8-10/h5-7,9H,4,8,10-11H2,1-3H3,(H,21,26);5-7,11H,4,8-10,12H2,1-3H3;2*5,7-9H,4,6,10H2,1-3H3;4-8H,1,9H2,2-3H3
• InChIKey: NGHPTFIGWUAXJG-UHFFFAOYSA-N
• XLogP: 9.81
• TPSA: 347.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2041.41
LogP ≤ 5	9.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione (CID 159772589) is 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione is C=Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCNC(=O)Cc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.CCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(Br)c1.

What is the InChIKey of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione?

The InChIKey is NGHPTFIGWUAXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN5O3.C19H23BrN4O3.2C17H19BrN4O2.C16H15BrN4O2/c1-4-8-21-15(26)10-14-22-17-16(18(27)24(3)19(28)23(17)2)25(14)11-12-6-5-7-13(20)9-12;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;2*1-4-6-13-19-15-14(16(23)21(3)17(24)20(15)2)22(13)10-11-7-5-8-12(18)9-11;1-4-12-18-14-13(15(22)20(3)16(23)19(14)2)21(12)9-10-6-5-7-11(17)8-10/h5-7,9H,4,8,10-11H2,1-3H3,(H,21,26);5-7,11H,4,8-10,12H2,1-3H3;2*5,7-9H,4,6,10H2,1-3H3;4-8H,1,9H2,2-3H3.

What are the key properties of 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione?

2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione has a molecular weight of 2041.41 g/mol, XLogP of 9.81, 24 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[(3-bromophenyl)methyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]-N-propylacetamide;7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;bis(7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-propylpurine-2,6-dione);7-[(3-bromophenyl)methyl]-8-ethenyl-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159772589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).