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

C18H22N4O2S — CID 647715

IUPAC3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O2S/c1-11(2)10-25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)9-13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,20,23,24)
InChIKeyWNNVCUBRMUPPQE-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.53
Rot. Bonds5

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

3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione (PubChem CID 647715) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
PubChem CID647715
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione
SMILESCc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1
InChIInChI=1S/C18H22N4O2S/c1-11(2)10-25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)9-13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,20,23,24)
InChIKeyWNNVCUBRMUPPQE-UHFFFAOYSA-N
XLogP2.53
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Fenethylline
CID 19527
Fenethylline Hydrochloride
CID 102710
HC-030031
CID 1150897
3,9-Dihydro-8-phenyl-1,3-dipropyl-1H-purine-2,6-dione
CID 128784
7-Benzyl-1,3-dimethyl-8-piperazin-1-yl-3,7-dihydropurine-2,6-dione
CID 978607
1,3-Diethyl-8-phenylxanthine
CID 1328
B-Raf IN 14
CID 985658
8-Bromo-3-methyl-7-(1-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 3093800
3-Benzyl-7-ethyl-3,7-dihydro-1H-purine-2,6-dione
CID 3681703
1-Butyl-8-phenyl-3,7-dihydro-purine-2,6-dione
CID 11781054
8-Phenyl-1-propyl-3,7-dihydro-purine-2,6-dione
CID 15627855
1,3-Dimethyl-8-p-tolyl-3,7-dihydro-purine-2,6-dione
CID 10084483

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The IUPAC name of 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione (CID 647715) is 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione is Cc1ccc(Cn2c(SCC(C)C)nc3c2c(=O)[nH]c(=O)n3C)cc1.
What is the InChIKey of 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
The InChIKey is WNNVCUBRMUPPQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-11(2)10-25-18-19-15-14(16(23)20-17(24)21(15)4)22(18)9-13-7-5-12(3)6-8-13/h5-8,11H,9-10H2,1-4H3,(H,20,23,24).
What are the key properties of 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione?
3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(4-methylphenyl)methyl]-8-(2-methylpropylsulfanyl)purine-2,6-dione is sourced from PubChem (CID 647715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).