7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

C106H104BrCl3F2N20O16 — CID 159236935

About 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (PubChem CID 159236935) has the molecular formula C106H104BrCl3F2N20O16 and a molecular weight of 2138.38 g/mol. Its IUPAC name is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 159236935
• Molecular Formula: C106H104BrCl3F2N20O16
• Molecular Weight: 2138.38 g/mol
• Exact Mass: 2134.62
• IUPAC Name: 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• SMILES: CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(CO)c1.CCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O
• InChI: InChI=1S/C22H19ClF2N4O3.C22H21ClN4O3.C21H19BrN4O3.C21H19ClN4O3.C20H26N4O4/c1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-4-14-7-6-10-17(12-14)30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)13-15-8-5-9-16(23)11-15;2*1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14;1-4-9-28-10-8-16-21-18-17(19(26)23(3)20(27)22(18)2)24(16)12-14-6-5-7-15(11-14)13-25/h4-11H,12H2,1-3H3;5-12H,4,13H2,1-3H3;2*4-11H,12H2,1-3H3;5-7,11,25H,4,8-10,12-13H2,1-3H3
• InChIKey: KTPDSXMTVNGXSC-UHFFFAOYSA-N
• XLogP: 15.05
• TPSA: 375.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2138.38
LogP ≤ 5	15.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (CID 159236935) is 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(CO)c1.CCc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Br)c2)c1.Cc1cccc(Oc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2cccc(Cl)c2)c1.Cn1c(=O)c2c(nc(Oc3cccc(C(C)(F)F)c3)n2Cc2ccc(Cl)cc2)n(C)c1=O.

What is the InChIKey of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is KTPDSXMTVNGXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClF2N4O3.C22H21ClN4O3.C21H19BrN4O3.C21H19ClN4O3.C20H26N4O4/c1-22(24,25)14-5-4-6-16(11-14)32-20-26-18-17(19(30)28(3)21(31)27(18)2)29(20)12-13-7-9-15(23)10-8-13;1-4-14-7-6-10-17(12-14)30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)13-15-8-5-9-16(23)11-15;2*1-13-6-4-9-16(10-13)29-20-23-18-17(19(27)25(3)21(28)24(18)2)26(20)12-14-7-5-8-15(22)11-14;1-4-9-28-10-8-16-21-18-17(19(26)23(3)20(27)22(18)2)24(16)12-14-6-5-7-15(11-14)13-25/h4-11H,12H2,1-3H3;5-12H,4,13H2,1-3H3;2*4-11H,12H2,1-3H3;5-7,11,25H,4,8-10,12-13H2,1-3H3.

What are the key properties of 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 2138.38 g/mol, XLogP of 15.05, 26 rotatable bonds, 1 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3-bromophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-8-[3-(1,1-difluoroethyl)phenoxy]-1,3-dimethylpurine-2,6-dione;7-[(3-chlorophenyl)methyl]-1,3-dimethyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(3-chlorophenyl)methyl]-8-(3-ethylphenoxy)-1,3-dimethylpurine-2,6-dione;7-[[3-(hydroxymethyl)phenyl]methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 159236935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).