7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione

C22H21ClN4O2 — CID 144789166

IUPAC7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccccc3Cl)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21ClN4O2/c1-3-13-26-21(28)18-20(25(2)22(26)29)24-19(16-11-7-8-12-17(16)23)27(18)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyBQOLGOWZILUSLE-UHFFFAOYSA-N
MW408.89 g/mol
LogP3.68
Rot. Bonds5

About 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione

7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione (PubChem CID 144789166) has the molecular formula C22H21ClN4O2 and a molecular weight of 408.89 g/mol. Its IUPAC name is 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione.

Molecular Properties

Compound Name7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
PubChem CID144789166
Molecular FormulaC22H21ClN4O2
Molecular Weight408.89 g/mol
Exact Mass408.14
IUPAC Name7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione
SMILESCCCn1c(=O)c2c(nc(-c3ccccc3Cl)n2Cc2ccccc2)n(C)c1=O
InChIInChI=1S/C22H21ClN4O2/c1-3-13-26-21(28)18-20(25(2)22(26)29)24-19(16-11-7-8-12-17(16)23)27(18)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3
InChIKeyBQOLGOWZILUSLE-UHFFFAOYSA-N
XLogP3.68
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.89
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-chlorophenyl)-1-(3-hydroxypropyl)-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 158307494
7-benzyl-8-(4-methoxyphenyl)-3-methyl-1-propylpurine-2,6-dione
CID 135269355
7-benzyl-8-[4-(dimethylaminosulfanyl)phenyl]-3-methyl-1-propylpurine-2,6-dione
CID 144789104
2-benzyl-4,7,8-trimethyl-6-propylpurino[7,8-a]imidazole-1,3-dione
CID 6492681
7-benzyl-1-(3-hydroxypropyl)-3-methyl-8-[2-(trifluoromethoxy)phenyl]purine-2,6-dione
CID 90403417
3,8-dimethyl-1-propyl-7-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]purine-2,6-dione
CID 54373064
8-amino-1,7-dibenzyl-3-methylpurine-2,6-dione
CID 1097773
6-benzyl-4-methyl-2-propyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 22549989
1-benzyl-3,7-dimethyl-8-methylsulfanylpurine-2,6-dione
CID 153298149
8-bromo-1-[(3,4-dichlorophenyl)methyl]-3-methyl-7-propylpurine-2,6-dione
CID 129269146
(4S)-1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 51441958
1-benzyl-3,4,9-trimethyl-7-propyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610418

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione?
The IUPAC name of 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione (CID 144789166) is 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione.
What is the SMILES notation for 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione?
The canonical SMILES for 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione is CCCn1c(=O)c2c(nc(-c3ccccc3Cl)n2Cc2ccccc2)n(C)c1=O.
What is the InChIKey of 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione?
The InChIKey is BQOLGOWZILUSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2/c1-3-13-26-21(28)18-20(25(2)22(26)29)24-19(16-11-7-8-12-17(16)23)27(18)14-15-9-5-4-6-10-15/h4-12H,3,13-14H2,1-2H3.
What are the key properties of 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione?
7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione has a molecular weight of 408.89 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-8-(2-chlorophenyl)-3-methyl-1-propylpurine-2,6-dione is sourced from PubChem (CID 144789166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).