7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

C97H121BrClFN20O16 — CID 158646078

About 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione

7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (PubChem CID 158646078) has the molecular formula C97H121BrClFN20O16 and a molecular weight of 1957.51 g/mol. Its IUPAC name is 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• PubChem CID: 158646078
• Molecular Formula: C97H121BrClFN20O16
• Molecular Weight: 1957.51 g/mol
• Exact Mass: 1954.81
• IUPAC Name: 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione
• SMILES: CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1
• InChI: InChI=1S/C20H26N4O4.C20H26N4O3.C19H23BrN4O3.C19H23ClN4O3.C19H23FN4O3/c1-5-10-28-11-9-16-21-18-17(19(25)23(3)20(26)22(18)2)24(16)13-14-7-6-8-15(12-14)27-4;1-5-11-27-12-10-16-21-18-17(19(25)23(4)20(26)22(18)3)24(16)13-15-8-6-14(2)7-9-15;2*1-4-10-27-11-9-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-5-7-14(20)8-6-13;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/h6-8,12H,5,9-11,13H2,1-4H3;6-9H,5,10-13H2,1-4H3;2*5-8H,4,9-12H2,1-3H3;5-7,11H,4,8-10,12H2,1-3H3
• InChIKey: IAZFRRQSDIPSGV-UHFFFAOYSA-N
• XLogP: 9.13
• TPSA: 364.48 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 36
• Heavy Atoms: 136
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1957.51
LogP ≤ 5	9.13
H-Bond Donors ≤ 5	0
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-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The IUPAC name of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione (CID 158646078) is 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione.

What is the SMILES notation for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The canonical SMILES for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Br)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(Cl)cc1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(F)c1.CCCOCCc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1cccc(OC)c1.

What is the InChIKey of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

The InChIKey is IAZFRRQSDIPSGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4.C20H26N4O3.C19H23BrN4O3.C19H23ClN4O3.C19H23FN4O3/c1-5-10-28-11-9-16-21-18-17(19(25)23(3)20(26)22(18)2)24(16)13-14-7-6-8-15(12-14)27-4;1-5-11-27-12-10-16-21-18-17(19(25)23(4)20(26)22(18)3)24(16)13-15-8-6-14(2)7-9-15;2*1-4-10-27-11-9-15-21-17-16(18(25)23(3)19(26)22(17)2)24(15)12-13-5-7-14(20)8-6-13;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/h6-8,12H,5,9-11,13H2,1-4H3;6-9H,5,10-13H2,1-4H3;2*5-8H,4,9-12H2,1-3H3;5-7,11H,4,8-10,12H2,1-3H3.

What are the key properties of 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione?

7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione has a molecular weight of 1957.51 g/mol, XLogP of 9.13, 36 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-bromophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-fluorophenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione;7-[(3-methoxyphenyl)methyl]-1,3-dimethyl-8-(2-propoxyethyl)purine-2,6-dione is sourced from PubChem (CID 158646078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).