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

C22H18ClN5O2 — CID 5302391

IUPAC6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClN5O2/c1-13-7-9-14(10-8-13)17-12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)28(17)16-6-4-5-15(23)11-16/h4-12H,1-3H3
InChIKeySASRHMGCDOYTIC-UHFFFAOYSA-N
MW419.87 g/mol
LogP3.30
Rot. Bonds2

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

6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (PubChem CID 5302391) has the molecular formula C22H18ClN5O2 and a molecular weight of 419.87 g/mol. Its IUPAC name is 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.

Molecular Properties

Compound Name6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
PubChem CID5302391
Molecular FormulaC22H18ClN5O2
Molecular Weight419.87 g/mol
Exact Mass419.11
IUPAC Name6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione
SMILESCc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(Cl)c2)cc1
InChIInChI=1S/C22H18ClN5O2/c1-13-7-9-14(10-8-13)17-12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)28(17)16-6-4-5-15(23)11-16/h4-12H,1-3H3
InChIKeySASRHMGCDOYTIC-UHFFFAOYSA-N
XLogP3.30
TPSA66.23 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.87
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The IUPAC name of 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione (CID 5302391) is 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione.
What is the SMILES notation for 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The canonical SMILES for 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is Cc1ccc(-c2cn3c4c(=O)n(C)c(=O)n(C)c4nc3n2-c2cccc(Cl)c2)cc1.
What is the InChIKey of 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
The InChIKey is SASRHMGCDOYTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN5O2/c1-13-7-9-14(10-8-13)17-12-27-18-19(25(2)22(30)26(3)20(18)29)24-21(27)28(17)16-6-4-5-15(23)11-16/h4-12H,1-3H3.
What are the key properties of 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione?
6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione has a molecular weight of 419.87 g/mol, XLogP of 3.30, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chlorophenyl)-2,4-dimethyl-7-(4-methylphenyl)purino[7,8-a]imidazole-1,3-dione is sourced from PubChem (CID 5302391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).