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

C19H24N4O2S — CID 647668

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)11-26-18-20-16-15(17(24)22(5)19(25)21(16)4)23(18)10-14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyKSBFILJASBFVJH-UHFFFAOYSA-N
MW372.49 g/mol
LogP2.54
Rot. Bonds5

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

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione (PubChem CID 647668) has the molecular formula C19H24N4O2S and a molecular weight of 372.49 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
PubChem CID647668
Molecular FormulaC19H24N4O2S
Molecular Weight372.49 g/mol
Exact Mass372.16
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1
InChIInChI=1S/C19H24N4O2S/c1-12(2)11-26-18-20-16-15(17(24)22(5)19(25)21(16)4)23(18)10-14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3
InChIKeyKSBFILJASBFVJH-UHFFFAOYSA-N
XLogP2.54
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Bamifylline
CID 16229
Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
1H-Purine-2,6-dione, 7-(2-(ethyl(2-hydroxyethyl)amino)ethyl)-3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-, hydrochloride (1:1)
CID 68549
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
7-[(E)-but-2-enyl]-3-methyl-8-(3-phenylpropylsulfanyl)purine-2,6-dione
CID 5310346
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
8-[(4-Fluorophenyl)methylsulfanyl]-1,3,7-trimethylpurine-2,6-dione
CID 711807
Stk237441
CID 2785128
1H-Purine-2,6-dione, 3,7-dihydro-1,3-dipropyl-7-methyl-8-(2-phenylethenyl)-, (E)-
CID 6448583

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione (CID 647668) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione is Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)n(C)c(=O)n3C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The InChIKey is KSBFILJASBFVJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O2S/c1-12(2)11-26-18-20-16-15(17(24)22(5)19(25)21(16)4)23(18)10-14-8-6-13(3)7-9-14/h6-9,12H,10-11H2,1-5H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione has a molecular weight of 372.49 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 647668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).