2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

C117H122ClFN30O13 — CID 159131040

About 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione

2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 159131040) has the molecular formula C117H122ClFN30O13 and a molecular weight of 2210.91 g/mol. Its IUPAC name is 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

• Compound Name: 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• PubChem CID: 159131040
• Molecular Formula: C117H122ClFN30O13
• Molecular Weight: 2210.91 g/mol
• Exact Mass: 2208.95
• IUPAC Name: 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
• SMILES: C/C=C/Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12.C=CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)cn23)n(C)c1=O
• InChI: InChI=1S/C20H21N5O3.C20H21N5O2.C20H23N5O2.C20H21N5O2.C19H18FN5O2.C18H18ClN5O2/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26;1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2;2*1-5-9-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-8-6-7-13(2)10-15;1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-5-7-14(20)8-6-13;1-5-22-16(25)14-15(21(4)18(22)26)20-17-23(14)9-10(2)24(17)13-8-6-7-12(19)11(13)3/h5-10,26H,11H2,1-4H3;6-10H,1,11H2,2-5H3;6-8,10-11H,5,9,12H2,1-4H3;5-8,10-11H,1,9,12H2,2-4H3;4-8,10H,1,9,11H2,2-3H3;6-9H,5H2,1-4H3/b6-5+
• InChIKey: KGWXZVXNLJWQIT-UHRCPJNSSA-N
• XLogP: 12.77
• TPSA: 417.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 43
• Rotatable Bonds: 20
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2210.91
LogP ≤ 5	12.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The IUPAC name of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione (CID 159131040) is 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione.

What is the SMILES notation for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The canonical SMILES for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is C/C=C/Cn1c(=O)c2c(nc3n(-c4ccccc4O)c(C)c(C)n23)n(C)c1=O.C=CCn1c(=O)c2c(nc3n(-c4ccccc4C)c(C)c(C)n23)n(C)c1=O.C=CCn1c(C)cn2c3c(=O)n(Cc4ccc(F)cc4)c(=O)n(C)c3nc12.C=CCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCCn1c(C)cn2c3c(=O)n(Cc4cccc(C)c4)c(=O)n(C)c3nc12.CCn1c(=O)c2c(nc3n(-c4cccc(Cl)c4C)c(C)cn23)n(C)c1=O.

What is the InChIKey of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

The InChIKey is KGWXZVXNLJWQIT-UHRCPJNSSA-N. The full InChI is InChI=1S/C20H21N5O3.C20H21N5O2.C20H23N5O2.C20H21N5O2.C19H18FN5O2.C18H18ClN5O2/c1-5-6-11-23-18(27)16-17(22(4)20(23)28)21-19-24(12(2)13(3)25(16)19)14-9-7-8-10-15(14)26;1-6-11-23-18(26)16-17(22(5)20(23)27)21-19-24(13(3)14(4)25(16)19)15-10-8-7-9-12(15)2;2*1-5-9-23-14(3)11-24-16-17(21-19(23)24)22(4)20(27)25(18(16)26)12-15-8-6-7-13(2)10-15;1-4-9-23-12(2)10-24-15-16(21-18(23)24)22(3)19(27)25(17(15)26)11-13-5-7-14(20)8-6-13;1-5-22-16(25)14-15(21(4)18(22)26)20-17-23(14)9-10(2)24(17)13-8-6-7-12(19)11(13)3/h5-10,26H,11H2,1-4H3;6-10H,1,11H2,2-5H3;6-8,10-11H,5,9,12H2,1-4H3;5-8,10-11H,1,9,12H2,2-4H3;4-8,10H,1,9,11H2,2-3H3;6-9H,5H2,1-4H3/b6-5+;;;;;.

What are the key properties of 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione?

2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 2210.91 g/mol, XLogP of 12.77, 20 rotatable bonds, 1 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(E)-but-2-enyl]-6-(2-hydroxyphenyl)-4,7,8-trimethylpurino[7,8-a]imidazole-1,3-dione;6-(3-chloro-2-methylphenyl)-2-ethyl-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7-dimethyl-2-[(3-methylphenyl)methyl]-6-propylpurino[7,8-a]imidazole-1,3-dione;2-[(4-fluorophenyl)methyl]-4,7-dimethyl-6-prop-2-enylpurino[7,8-a]imidazole-1,3-dione;4,7,8-trimethyl-6-(2-methylphenyl)-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 159131040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).