7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

C22H21ClN4O2S — CID 987069

IUPAC7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-14-4-6-16(7-5-14)13-30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3
InChIKeyPBWYTMIUIBOSHS-UHFFFAOYSA-N
MW440.96 g/mol
LogP3.74
Rot. Bonds5

About 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione

7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (PubChem CID 987069) has the molecular formula C22H21ClN4O2S and a molecular weight of 440.96 g/mol. Its IUPAC name is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
PubChem CID987069
Molecular FormulaC22H21ClN4O2S
Molecular Weight440.96 g/mol
Exact Mass440.11
IUPAC Name7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H21ClN4O2S/c1-14-4-6-16(7-5-14)13-30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3
InChIKeyPBWYTMIUIBOSHS-UHFFFAOYSA-N
XLogP3.74
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.96
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione with MolForge

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Related Compounds

8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3152863
7-[(3,4-dichlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1015955
7-[(4-chlorophenyl)methyl]-8-[(4-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 90403785
7-[(3-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 1016149
1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)purine-2,6-dione
CID 987998
2-[1,3-dimethyl-7-[(4-methylphenyl)methyl]-2,6-dioxopurin-8-yl]sulfanyl-N,N-diethylacetamide
CID 1173870
8-[(4-chlorophenyl)methylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874740
7-[(2-chlorophenyl)methyl]-8-[(4-fluorophenyl)methylsulfanyl]-1,3-dimethylpurine-2,6-dione
CID 3309804
8-[2-(4-chlorophenyl)sulfanylethylamino]-1,3-dimethyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 4874749
1-butyl-7-[(4-chlorophenyl)methyl]-8-ethylsulfanyl-3-methylpurine-2,6-dione
CID 90441039
7-[(4-fluorophenyl)methyl]-1,3-dimethyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 988289
7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639

Frequently Asked Questions

What is the IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (CID 987069) is 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is Cc1ccc(CSc2nc3c(c(=O)n(C)c(=O)n3C)n2Cc2ccc(Cl)cc2)cc1.
What is the InChIKey of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The InChIKey is PBWYTMIUIBOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN4O2S/c1-14-4-6-16(7-5-14)13-30-21-24-19-18(20(28)26(3)22(29)25(19)2)27(21)12-15-8-10-17(23)11-9-15/h4-11H,12-13H2,1-3H3.
What are the key properties of 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione has a molecular weight of 440.96 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(4-chlorophenyl)methyl]-1,3-dimethyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 987069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).