7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione

C115H117Cl4N21O20 — CID 163573479

About 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione (PubChem CID 163573479) has the molecular formula C115H117Cl4N21O20 and a molecular weight of 2255.14 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione
• PubChem CID: 163573479
• Molecular Formula: C115H117Cl4N21O20
• Molecular Weight: 2255.14 g/mol
• Exact Mass: 2251.75
• IUPAC Name: 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione
• SMILES: Cc1cccc(Oc2nc3c(c(=O)n(CCCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(C)nc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1
• InChI: InChI=1S/C24H25ClN4O4.2C23H23ClN4O4.C23H25N5O4.C22H21ClN4O4/c1-16-6-5-7-19(14-16)33-23-26-21-20(29(23)15-17-8-10-18(25)11-9-17)22(31)28(12-3-4-13-30)24(32)27(21)2;2*1-15-5-3-6-18(13-15)32-22-25-20-19(28(22)14-16-7-9-17(24)10-8-16)21(30)27(11-4-12-29)23(31)26(20)2;1-15-6-4-7-18(12-15)32-22-25-20-19(28(22)14-17-9-8-16(2)24-13-17)21(30)27(10-5-11-29)23(31)26(20)3;1-14-4-3-5-17(12-14)31-21-24-19-18(20(29)26(10-11-28)22(30)25(19)2)27(21)13-15-6-8-16(23)9-7-15/h5-11,14,30H,3-4,12-13,15H2,1-2H3;2*3,5-10,13,29H,4,11-12,14H2,1-2H3;4,6-9,12-13,29H,5,10-11,14H2,1-3H3;3-9,12,28H,10-11,13H2,1-2H3
• InChIKey: GBKGCWFJZYFEKC-UHFFFAOYSA-N
• XLogP: 14.46
• TPSA: 469.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2255.14
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?

The IUPAC name of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione (CID 163573479) is 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione.

What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?

The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione is Cc1cccc(Oc2nc3c(c(=O)n(CCCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(C)nc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.Cc1cccc(Oc2nc3c(c(=O)n(CCO)c(=O)n3C)n2Cc2ccc(Cl)cc2)c1.

What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?

The InChIKey is GBKGCWFJZYFEKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4.2C23H23ClN4O4.C23H25N5O4.C22H21ClN4O4/c1-16-6-5-7-19(14-16)33-23-26-21-20(29(23)15-17-8-10-18(25)11-9-17)22(31)28(12-3-4-13-30)24(32)27(21)2;2*1-15-5-3-6-18(13-15)32-22-25-20-19(28(22)14-16-7-9-17(24)10-8-16)21(30)27(11-4-12-29)23(31)26(20)2;1-15-6-4-7-18(12-15)32-22-25-20-19(28(22)14-17-9-8-16(2)24-13-17)21(30)27(10-5-11-29)23(31)26(20)3;1-14-4-3-5-17(12-14)31-21-24-19-18(20(29)26(10-11-28)22(30)25(19)2)27(21)13-15-6-8-16(23)9-7-15/h5-11,14,30H,3-4,12-13,15H2,1-2H3;2*3,5-10,13,29H,4,11-12,14H2,1-2H3;4,6-9,12-13,29H,5,10-11,14H2,1-3H3;3-9,12,28H,10-11,13H2,1-2H3.

What are the key properties of 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione?

7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione has a molecular weight of 2255.14 g/mol, XLogP of 14.46, 35 rotatable bonds, 5 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(4-chlorophenyl)methyl]-1-(4-hydroxybutyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;7-[(4-chlorophenyl)methyl]-1-(2-hydroxyethyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione;bis(7-[(4-chlorophenyl)methyl]-1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)purine-2,6-dione);1-(3-hydroxypropyl)-3-methyl-8-(3-methylphenoxy)-7-[(6-methyl-3-pyridinyl)methyl]purine-2,6-dione is sourced from PubChem (CID 163573479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).