7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

C112H121BrClF2N21O19 — CID 159088920

About 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione

7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (PubChem CID 159088920) has the molecular formula C112H121BrClF2N21O19 and a molecular weight of 2218.68 g/mol. Its IUPAC name is 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• PubChem CID: 159088920
• Molecular Formula: C112H121BrClF2N21O19
• Molecular Weight: 2218.68 g/mol
• Exact Mass: 2215.80
• IUPAC Name: 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
• SMILES: CCCC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C(C)=O)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(C)=O)c1.CNCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.COc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)c1
• InChI: InChI=1S/C25H25BrN4O3.C23H22F2N4O5.C22H22ClN5O3.2C21H26N4O4/c1-4-7-20(31)18-10-5-8-16(12-18)14-21-27-23-22(24(32)29(3)25(33)28(23)2)30(21)15-17-9-6-11-19(26)13-17;1-23(24,25)34-17-10-6-9-16(12-17)33-21-26-19-18(20(30)28(3)22(31)27(19)2)29(21)13-14-7-5-8-15(11-14)32-4;1-24-12-15-5-4-6-17(11-15)31-21-25-19-18(20(29)27(3)22(30)26(19)2)28(21)13-14-7-9-16(23)10-8-14;1-5-11-29-12-10-17-22-19-18(20(27)24(4)21(28)23(19)3)25(17)13-15-6-8-16(9-7-15)14(2)26;1-5-10-29-11-9-17-22-19-18(20(27)24(4)21(28)23(19)3)25(17)13-15-7-6-8-16(12-15)14(2)26/h5-6,8-13H,4,7,14-15H2,1-3H3;5-12H,13H2,1-4H3;4-11,24H,12-13H2,1-3H3;6-9H,5,10-13H2,1-4H3;6-8,12H,5,9-11,13H2,1-4H3
• InChIKey: KBUOVFLTTSCRDF-UHFFFAOYSA-N
• XLogP: 13.05
• TPSA: 427.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 40
• Rotatable Bonds: 36
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2218.68
LogP ≤ 5	13.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The IUPAC name of 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione (CID 159088920) is 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione.

What is the SMILES notation for 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The canonical SMILES for 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is CCCC(=O)c1cccc(Cc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C(C)=O)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(C(C)=O)c1.CNCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.COc1cccc(Cn2c(Oc3cccc(OC(C)(F)F)c3)nc3c2c(=O)n(C)c(=O)n3C)c1.

What is the InChIKey of 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

The InChIKey is KBUOVFLTTSCRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrN4O3.C23H22F2N4O5.C22H22ClN5O3.2C21H26N4O4/c1-4-7-20(31)18-10-5-8-16(12-18)14-21-27-23-22(24(32)29(3)25(33)28(23)2)30(21)15-17-9-6-11-19(26)13-17;1-23(24,25)34-17-10-6-9-16(12-17)33-21-26-19-18(20(30)28(3)22(31)27(19)2)29(21)13-14-7-5-8-15(11-14)32-4;1-24-12-15-5-4-6-17(11-15)31-21-25-19-18(20(29)27(3)22(30)26(19)2)28(21)13-14-7-9-16(23)10-8-14;1-5-11-29-12-10-17-22-19-18(20(27)24(4)21(28)23(19)3)25(17)13-15-6-8-16(9-7-15)14(2)26;1-5-10-29-11-9-17-22-19-18(20(27)24(4)21(28)23(19)3)25(17)13-15-7-6-8-16(12-15)14(2)26/h5-6,8-13H,4,7,14-15H2,1-3H3;5-12H,13H2,1-4H3;4-11,24H,12-13H2,1-3H3;6-9H,5,10-13H2,1-4H3;6-8,12H,5,9-11,13H2,1-4H3.

What are the key properties of 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione?

7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione has a molecular weight of 2218.68 g/mol, XLogP of 13.05, 36 rotatable bonds, 1 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-acetylphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-bromophenyl)methyl]-8-[(3-butanoylphenyl)methyl]-1,3-dimethylpurine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[3-(methylaminomethyl)phenoxy]purine-2,6-dione;8-[3-(1,1-difluoroethoxy)phenoxy]-7-[(3-methoxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione is sourced from PubChem (CID 159088920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).