2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

C22H23N7O2 — CID 16615445

IUPAC2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C22H23N7O2/c1-16-13-28-18-19(24-21(28)27(16)11-6-10-26-12-9-23-15-26)25(2)22(31)29(20(18)30)14-17-7-4-3-5-8-17/h3-5,7-9,12-13,15H,6,10-11,14H2,1-2H3
InChIKeyRCIABFBRQSQTQF-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.79
Rot. Bonds6

About 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione

2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16615445) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16615445
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCn1ccnc1
InChIInChI=1S/C22H23N7O2/c1-16-13-28-18-19(24-21(28)27(16)11-6-10-26-12-9-23-15-26)25(2)22(31)29(20(18)30)14-17-7-4-3-5-8-17/h3-5,7-9,12-13,15H,6,10-11,14H2,1-2H3
InChIKeyRCIABFBRQSQTQF-UHFFFAOYSA-N
XLogP1.79
TPSA84.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16610251
6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16812037
2-benzyl-6-[(2S)-butan-2-yl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 40815482
6-ethyl-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16810087
4,6,7-trimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16614248
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16615248
2-[(2-chlorophenyl)methyl]-6-[3-(dimethylamino)propyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16616238
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16616236
4,7-dimethyl-6-(2-morpholin-4-ylethyl)-2-(3-phenylpropyl)purino[7,8-a]imidazole-1,3-dione
CID 16616211
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
2-[(2-chlorophenyl)methyl]-6-(3-ethoxypropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 6485028
benzyl 2-[6-(3-hydroxypropyl)-4,7-dimethyl-1,3-dioxopurino[7,8-a]imidazol-2-yl]acetate
CID 42536415

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16615445) is 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCn1ccnc1.
What is the InChIKey of 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is RCIABFBRQSQTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-16-13-28-18-19(24-21(28)27(16)11-6-10-26-12-9-23-15-26)25(2)22(31)29(20(18)30)14-17-7-4-3-5-8-17/h3-5,7-9,12-13,15H,6,10-11,14H2,1-2H3.
What are the key properties of 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 417.47 g/mol, XLogP of 1.79, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16615445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).