6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

C16H18N4OS — CID 135402911

IUPAC6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(C)cc(C)cc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C16H18N4OS/c1-8-6-9(2)13(10(3)7-8)20-14-12(16(19-20)22-5)15(21)18-11(4)17-14/h6-7H,1-5H3,(H,17,18,21)
InChIKeyPLSONVGVUJUDEK-UHFFFAOYSA-N
MW314.41 g/mol
LogP3.06
Rot. Bonds2

About 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one

6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 135402911) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
PubChem CID135402911
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one
SMILESCSc1nn(-c2c(C)cc(C)cc2C)c2nc(C)[nH]c(=O)c12
InChIInChI=1S/C16H18N4OS/c1-8-6-9(2)13(10(3)7-8)20-14-12(16(19-20)22-5)15(21)18-11(4)17-14/h6-7H,1-5H3,(H,17,18,21)
InChIKeyPLSONVGVUJUDEK-UHFFFAOYSA-N
XLogP3.06
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one (CID 135402911) is 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is CSc1nn(-c2c(C)cc(C)cc2C)c2nc(C)[nH]c(=O)c12.
What is the InChIKey of 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is PLSONVGVUJUDEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-8-6-9(2)13(10(3)7-8)20-14-12(16(19-20)22-5)15(21)18-11(4)17-14/h6-7H,1-5H3,(H,17,18,21).
What are the key properties of 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one?
6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 314.41 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-methylsulfanyl-1-(2,4,6-trimethylphenyl)-5H-pyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 135402911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).