4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C116H126N30O14 — CID 160685179

About 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 160685179) has the molecular formula C116H126N30O14 and a molecular weight of 2164.48 g/mol. Its IUPAC name is 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 160685179
• Molecular Formula: C116H126N30O14
• Molecular Weight: 2164.48 g/mol
• Exact Mass: 2163.01
• IUPAC Name: 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• SMILES: C=CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12.CCCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)cn23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)c(C)n23)n(C)c1=O.Cc1cc(C)cc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1
• InChI: InChI=1S/C20H23N5O3.2C20H21N5O2.C19H21N5O3.C19H21N5O2.C18H19N5O2/c1-6-11-23-18(26)16-17(22(4)20(23)27)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)28-5;1-6-10-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-9-7-8-12(2)11-15;1-5-10-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-9-7-6-8-13(15)2;1-5-10-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)13-8-6-7-9-14(13)25;1-5-10-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-13(3)24(18)14-9-7-6-8-12(14)2;1-10-6-11(2)8-13(7-10)23-12(3)9-22-14-15(19-17(22)23)20(4)18(25)21(5)16(14)24/h7-10H,6,11H2,1-5H3;6-9,11H,1,10H2,2-5H3;5-9,11H,1,10,12H2,2-4H3;6-9,25H,5,10H2,1-4H3;6-9,11H,5,10H2,1-4H3;6-9H,1-5H3
• InChIKey: RORAFNQFEZGKEM-UHFFFAOYSA-N
• XLogP: 12.06
• TPSA: 426.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 44
• Rotatable Bonds: 18
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2164.48
LogP ≤ 5	12.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 160685179) is 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C=CCn1c(=O)c2c(nc3n(-c4cccc(C)c4)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4ccccc4C)c(=O)n(C)c3nc12.CCCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)cn23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.CCCn1c(=O)c2c(nc3n(-c4ccccc4OC)c(C)c(C)n23)n(C)c1=O.Cc1cc(C)cc(-n2c(C)cn3c4c(=O)n(C)c(=O)n(C)c4nc23)c1.

What is the InChIKey of 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is RORAFNQFEZGKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3.2C20H21N5O2.C19H21N5O3.C19H21N5O2.C18H19N5O2/c1-6-11-23-18(26)16-17(22(4)20(23)27)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)28-5;1-6-10-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-9-7-8-12(2)11-15;1-5-10-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-9-7-6-8-13(15)2;1-5-10-22-17(26)15-16(21(4)19(22)27)20-18-23(11(2)12(3)24(15)18)13-8-6-7-9-14(13)25;1-5-10-22-17(25)15-16(21(4)19(22)26)20-18-23(15)11-13(3)24(18)14-9-7-6-8-12(14)2;1-10-6-11(2)8-13(7-10)23-12(3)9-22-14-15(19-17(22)23)20(4)18(25)21(5)16(14)24/h7-10H,6,11H2,1-5H3;6-9,11H,1,10H2,2-5H3;5-9,11H,1,10,12H2,2-4H3;6-9,25H,5,10H2,1-4H3;6-9,11H,5,10H2,1-4H3;6-9H,1-5H3.

What are the key properties of 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 2164.48 g/mol, XLogP of 12.06, 18 rotatable bonds, 1 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for 4,7-dimethyl-2-[(2-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-6-(2-methylphenyl)-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(3,5-dimethylphenyl)-2,4,7-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(2-hydroxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;6-(2-methoxyphenyl)-4,7,8-trimethyl-2-propylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(3-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 160685179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).