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

C22H22N4O2S — CID 3521785

IUPAC3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-14-7-9-16(10-8-14)13-29-22-23-19-18(20(27)24-21(28)25(19)3)26(22)12-17-6-4-5-15(2)11-17/h4-11H,12-13H2,1-3H3,(H,24,27,28)
InChIKeyIRAXZCXNTXIKBT-UHFFFAOYSA-N
MW406.51 g/mol
LogP3.38
Rot. Bonds5

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

3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (PubChem CID 3521785) has the molecular formula C22H22N4O2S and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
PubChem CID3521785
Molecular FormulaC22H22N4O2S
Molecular Weight406.51 g/mol
Exact Mass406.15
IUPAC Name3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
SMILESCc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1
InChIInChI=1S/C22H22N4O2S/c1-14-7-9-16(10-8-14)13-29-22-23-19-18(20(27)24-21(28)25(19)3)26(22)12-17-6-4-5-15(2)11-17/h4-11H,12-13H2,1-3H3,(H,24,27,28)
InChIKeyIRAXZCXNTXIKBT-UHFFFAOYSA-N
XLogP3.38
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.51
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

7-benzyl-3-methyl-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione
CID 3362639
3-methyl-7-[(3-methylphenyl)methyl]-8-prop-2-enylsulfanylpurine-2,6-dione
CID 3120073
8-(3-hydroxypropylsulfanyl)-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 2985602
8-benzylsulfanyl-7-ethyl-3-methylpurine-2,6-dione
CID 678087
8-[(E)-but-2-enyl]sulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 5310016
8-[(4-chlorophenyl)methylsulfanyl]-7-ethyl-3-methylpurine-2,6-dione
CID 1107648
7-ethyl-3-methyl-8-[4-[(3-methylphenyl)methyl]piperazin-1-yl]purine-2,6-dione
CID 3164271
2-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylacetate
CID 7008980
8-butan-2-ylsulfanyl-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 3123428
8-[benzyl(methyl)amino]-3-methyl-7-[(3-methylphenyl)methyl]purine-2,6-dione
CID 983208
3-methyl-7-[(3-methylphenyl)methyl]-8-(1-phenylethylamino)purine-2,6-dione
CID 3833228
3-[7-[(3-bromophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]sulfanylpropanoic acid
CID 985651

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione (CID 3521785) is 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is Cc1ccc(CSc2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2cccc(C)c2)cc1.
What is the InChIKey of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
The InChIKey is IRAXZCXNTXIKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2S/c1-14-7-9-16(10-8-14)13-29-22-23-19-18(20(27)24-21(28)25(19)3)26(22)12-17-6-4-5-15(2)11-17/h4-11H,12-13H2,1-3H3,(H,24,27,28).
What are the key properties of 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione?
3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione has a molecular weight of 406.51 g/mol, XLogP of 3.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(3-methylphenyl)methyl]-8-[(4-methylphenyl)methylsulfanyl]purine-2,6-dione is sourced from PubChem (CID 3521785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).