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

C18H22N4O2S — CID 664478

IUPAC1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-10-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyHTVQQOPIPCYOMJ-UHFFFAOYSA-N
MW358.47 g/mol
LogP2.29
Rot. Bonds5

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

1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione (PubChem CID 664478) has the molecular formula C18H22N4O2S and a molecular weight of 358.47 g/mol. Its IUPAC name is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione
PubChem CID664478
Molecular FormulaC18H22N4O2S
Molecular Weight358.47 g/mol
Exact Mass358.15
IUPAC Name1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione
SMILESCCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1
InChIInChI=1S/C18H22N4O2S/c1-5-10-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3
InChIKeyHTVQQOPIPCYOMJ-UHFFFAOYSA-N
XLogP2.29
TPSA61.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.47
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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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
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
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

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione?
The IUPAC name of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione (CID 664478) is 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione is CCCSc1nc2c(c(=O)n(C)c(=O)n2C)n1Cc1ccc(C)cc1.
What is the InChIKey of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione?
The InChIKey is HTVQQOPIPCYOMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2S/c1-5-10-25-17-19-15-14(16(23)21(4)18(24)20(15)3)22(17)11-13-8-6-12(2)7-9-13/h6-9H,5,10-11H2,1-4H3.
What are the key properties of 1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione?
1,3-dimethyl-7-[(4-methylphenyl)methyl]-8-propylsulfanylpurine-2,6-dione has a molecular weight of 358.47 g/mol, XLogP of 2.29, 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-propylsulfanylpurine-2,6-dione is sourced from PubChem (CID 664478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).