1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

C16H16N4OS — CID 42105403

IUPAC1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3c2cnn3C)c(C)c1
InChIInChI=1S/C16H16N4OS/c1-10-4-5-12(11(2)6-10)14(21)8-22-16-13-7-19-20(3)15(13)17-9-18-16/h4-7,9H,8H2,1-3H3
InChIKeyONURDQHFGDKXGZ-UHFFFAOYSA-N
MW312.40 g/mol
LogP2.96
Rot. Bonds4

About 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone

1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (PubChem CID 42105403) has the molecular formula C16H16N4OS and a molecular weight of 312.40 g/mol. Its IUPAC name is 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.

Molecular Properties

Compound Name1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
PubChem CID42105403
Molecular FormulaC16H16N4OS
Molecular Weight312.40 g/mol
Exact Mass312.10
IUPAC Name1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
SMILESCc1ccc(C(=O)CSc2ncnc3c2cnn3C)c(C)c1
InChIInChI=1S/C16H16N4OS/c1-10-4-5-12(11(2)6-10)14(21)8-22-16-13-7-19-20(3)15(13)17-9-18-16/h4-7,9H,8H2,1-3H3
InChIKeyONURDQHFGDKXGZ-UHFFFAOYSA-N
XLogP2.96
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(2-methoxy-5-methylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 47088427
1-(3,4-dimethoxyphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 18141128
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
1-[2,5-dimethyl-1-(2-thiophen-2-ylethyl)pyrrol-3-yl]-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 24602131
1-(2-methyl-1H-indol-3-yl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone
CID 51319726
N-ethyl-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetamide
CID 42104675
1-(2,4-dimethylphenyl)-2-(1-methylpyrazol-4-yl)sulfanylethanone
CID 61385062
1-(2,4-dimethylphenyl)-2-pyrimidin-4-ylsulfanylethanone
CID 55225547
1-methyl-4-[[4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103948
1-methyl-4-[[3-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]phenyl]methylsulfanyl]pyrazolo[5,4-d]pyrimidine
CID 42103987
methyl 4-[(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylmethyl]benzoate
CID 42103959
N-(2,4-dimethylphenyl)-2-[1-(2,4-dimethylphenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylacetamide
CID 7199952

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The IUPAC name of 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone (CID 42105403) is 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone.
What is the SMILES notation for 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The canonical SMILES for 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is Cc1ccc(C(=O)CSc2ncnc3c2cnn3C)c(C)c1.
What is the InChIKey of 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
The InChIKey is ONURDQHFGDKXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4OS/c1-10-4-5-12(11(2)6-10)14(21)8-22-16-13-7-19-20(3)15(13)17-9-18-16/h4-7,9H,8H2,1-3H3.
What are the key properties of 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone?
1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone has a molecular weight of 312.40 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dimethylphenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylethanone is sourced from PubChem (CID 42105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).