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

C18H18ClN5O2 — CID 16610251

IUPAC2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C18H18ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOKWFQZHYXWFYOI-UHFFFAOYSA-N
MW371.83 g/mol
LogP1.74
Rot. Bonds4

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

2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (PubChem CID 16610251) has the molecular formula C18H18ClN5O2 and a molecular weight of 371.83 g/mol. Its IUPAC name is 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
PubChem CID16610251
Molecular FormulaC18H18ClN5O2
Molecular Weight371.83 g/mol
Exact Mass371.11
IUPAC Name2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
SMILESCc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCl
InChIInChI=1S/C18H18ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3
InChIKeyOKWFQZHYXWFYOI-UHFFFAOYSA-N
XLogP1.74
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.83
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloroethyl)-4,7-dimethyl-2-(2-phenylethyl)purino[7,8-a]imidazole-1,3-dione
CID 16812037
6-benzyl-4,7-dimethyl-2-prop-2-enylpurino[7,8-a]imidazole-1,3-dione
CID 16615195
2-benzyl-6-(3-imidazol-1-ylpropyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615445
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
2-[(2-chlorophenyl)methyl]-6-(2-hydroxyethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16805007
6-[2-(dimethylamino)ethyl]-2-[(4-fluorophenyl)methyl]-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione
CID 16615246
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
6-[2-(diethylamino)ethyl]-4,7-dimethyl-2-[(3-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16616236
6-[2-(dimethylamino)ethyl]-4,7-dimethyl-2-[(2-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 16615230
6-(2-fluorophenyl)-4,7-dimethyl-2-[(4-methylphenyl)methyl]purino[7,8-a]imidazole-1,3-dione
CID 7585735

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione (CID 16610251) is 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is Cc1cn2c3c(=O)n(Cc4ccccc4)c(=O)n(C)c3nc2n1CCCl.
What is the InChIKey of 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
The InChIKey is OKWFQZHYXWFYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O2/c1-12-10-23-14-15(20-17(23)22(12)9-8-19)21(2)18(26)24(16(14)25)11-13-6-4-3-5-7-13/h3-7,10H,8-9,11H2,1-2H3.
What are the key properties of 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione?
2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione has a molecular weight of 371.83 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6-(2-chloroethyl)-4,7-dimethylpurino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 16610251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).