3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione

C17H22N4O2S — CID 78201812

IUPAC3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(SCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H22N4O2S/c1-3-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,19,22,23)
InChIKeyBKNPCJJSQHELJF-UHFFFAOYSA-N
MW346.46 g/mol
LogP1.92
Rot. Bonds5

About 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione

3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione (PubChem CID 78201812) has the molecular formula C17H22N4O2S and a molecular weight of 346.46 g/mol. Its IUPAC name is 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
PubChem CID78201812
Molecular FormulaC17H22N4O2S
Molecular Weight346.46 g/mol
Exact Mass346.15
IUPAC Name3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione
SMILESCCCN1C(SCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C
InChIInChI=1S/C17H22N4O2S/c1-3-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,19,22,23)
InChIKeyBKNPCJJSQHELJF-UHFFFAOYSA-N
XLogP1.92
TPSA65.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.46
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione with MolForge

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Related Compounds

3-methyl-7-(2-phenylethyl)-8-(3-phenylpropylsulfanyl)-4,5-dihydropurine-2,6-dione
CID 78303605
3-methyl-8-phenylsulfanyl-7-propyl-4,5-dihydropurine-2,6-dione
CID 78295879
3-[(3-methyl-2,6-dioxo-7-propyl-4,5-dihydropurin-8-yl)sulfanyl]propanoic acid
CID 78206844
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-propyl-4,5-dihydropurine-2,6-dione
CID 78203711
8-[(4-fluorophenyl)methylsulfanyl]-3-methyl-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78218188
3-methyl-8-[(4-methylphenyl)methylsulfanyl]-7-(3-phenylpropyl)-4,5-dihydropurine-2,6-dione
CID 78212935
3-methyl-7-pentyl-8-propylsulfanyl-4,5-dihydropurine-2,6-dione
CID 78302971
3-methyl-8-(3-phenylpropylsulfanyl)-7-propan-2-yl-4,5-dihydropurine-2,6-dione
CID 78303481
8-butylsulfanyl-7-decyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78303715
8-butylsulfanyl-7-hexadecyl-3-methyl-4,5-dihydropurine-2,6-dione
CID 78334732
methyl 2-[(7-benzyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)sulfanyl]acetate
CID 78212920
8-butylsulfanyl-3-methyl-7-[(3-methylphenyl)methyl]-4,5-dihydropurine-2,6-dione
CID 78303761

Frequently Asked Questions

What is the IUPAC name of 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione?
The IUPAC name of 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione (CID 78201812) is 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione.
What is the SMILES notation for 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione?
The canonical SMILES for 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione is CCCN1C(SCCc2ccccc2)=NC2C1C(=O)NC(=O)N2C.
What is the InChIKey of 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione?
The InChIKey is BKNPCJJSQHELJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O2S/c1-3-10-21-13-14(20(2)16(23)19-15(13)22)18-17(21)24-11-9-12-7-5-4-6-8-12/h4-8,13-14H,3,9-11H2,1-2H3,(H,19,22,23).
What are the key properties of 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione?
3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione has a molecular weight of 346.46 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-8-(2-phenylethylsulfanyl)-7-propyl-4,5-dihydropurine-2,6-dione is sourced from PubChem (CID 78201812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).