methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

C16H16N4O2S — CID 7199975

IUPACmethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C16H16N4O2S/c1-10-4-5-13(11(2)6-10)20-15-12(7-19-20)16(18-9-17-15)23-8-14(21)22-3/h4-7,9H,8H2,1-3H3
InChIKeyJREKZHYNYUNISQ-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.70
Rot. Bonds4

About methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate

methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (PubChem CID 7199975) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
PubChem CID7199975
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namemethyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate
SMILESCOC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C
InChIInChI=1S/C16H16N4O2S/c1-10-4-5-13(11(2)6-10)20-15-12(7-19-20)16(18-9-17-15)23-8-14(21)22-3/h4-7,9H,8H2,1-3H3
InChIKeyJREKZHYNYUNISQ-UHFFFAOYSA-N
XLogP2.70
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate (CID 7199975) is methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is COC(=O)CSc1ncnc2c1cnn2-c1ccc(C)cc1C.
What is the InChIKey of methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
The InChIKey is JREKZHYNYUNISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-10-4-5-13(11(2)6-10)20-15-12(7-19-20)16(18-9-17-15)23-8-14(21)22-3/h4-7,9H,8H2,1-3H3.
What are the key properties of methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate?
methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate has a molecular weight of 328.40 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 7199975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).