6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione

C15H12ClN5O3 — CID 4620790

IUPAC6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione
SMILESCn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C15H12ClN5O3/c1-18-12-11(13(23)19(2)15(18)24)20-7-10(22)21(14(20)17-12)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3
InChIKeyOQUDEWNEPGTIMF-UHFFFAOYSA-N
MW345.75 g/mol
LogP0.77
Rot. Bonds1

About 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione

6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione (PubChem CID 4620790) has the molecular formula C15H12ClN5O3 and a molecular weight of 345.75 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione
PubChem CID4620790
Molecular FormulaC15H12ClN5O3
Molecular Weight345.75 g/mol
Exact Mass345.06
IUPAC Name6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione
SMILESCn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2Cl)n(C)c1=O
InChIInChI=1S/C15H12ClN5O3/c1-18-12-11(13(23)19(2)15(18)24)20-7-10(22)21(14(20)17-12)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3
InChIKeyOQUDEWNEPGTIMF-UHFFFAOYSA-N
XLogP0.77
TPSA82.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.75
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(2-chlorophenyl)methyl]-3,7,9-trimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609772
1-benzyl-7,9-dimethyl-3-phenyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 5181898
7-(2-chlorophenyl)-8-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1,3-dimethylpurine-2,6-dione
CID 22029892
1-benzyl-3-(4-fluorophenyl)-7,9-dimethyl-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 3456589
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(4-methylpiperazin-1-yl)purine-2,6-dione
CID 983096
9-(2-methoxyphenyl)-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3162535
6-(5-chloro-2-methylphenyl)-2,4-dimethyl-7,8-dihydropurino[7,8-a]imidazole-1,3-dione
CID 4891443
(7R)-1,3,7-trimethyl-9-phenyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 940926
9-benzyl-1,3,7-trimethyl-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione
CID 3659366
3,7,9-trimethyl-1-[(3-methylphenyl)methyl]-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16609964
7-[(2-chlorophenyl)methyl]-8-(3,5-dimethylpiperidin-1-yl)-1,3-dimethylpurine-2,6-dione
CID 5096851
3-(4-chlorophenyl)-7,9-dimethyl-1-(2-piperidin-1-ylethyl)-4H-purino[8,7-c][1,2,4]triazine-6,8-dione
CID 16610316

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione?
The IUPAC name of 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione (CID 4620790) is 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione.
What is the SMILES notation for 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione?
The canonical SMILES for 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione is Cn1c(=O)c2c(nc3n2CC(=O)N3c2ccccc2Cl)n(C)c1=O.
What is the InChIKey of 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione?
The InChIKey is OQUDEWNEPGTIMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN5O3/c1-18-12-11(13(23)19(2)15(18)24)20-7-10(22)21(14(20)17-12)9-6-4-3-5-8(9)16/h3-6H,7H2,1-2H3.
What are the key properties of 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione?
6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione has a molecular weight of 345.75 g/mol, XLogP of 0.77, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2,4-dimethyl-8H-purino[7,8-a]imidazole-1,3,7-trione is sourced from PubChem (CID 4620790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).