2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

C22H28N6O3S — CID 55845656

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c2C)n1
InChIInChI=1S/C22H28N6O3S/c1-14-11-15(2)25-22(24-14)28-17(4)20(16(3)26-28)12-21(29)23-13-18-7-9-19(10-8-18)32(30,31)27(5)6/h7-11H,12-13H2,1-6H3,(H,23,29)
InChIKeyMPEHOTROXHNWSJ-UHFFFAOYSA-N
MW456.57 g/mol
LogP2.01
Rot. Bonds7

About 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (PubChem CID 55845656) has the molecular formula C22H28N6O3S and a molecular weight of 456.57 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
PubChem CID55845656
Molecular FormulaC22H28N6O3S
Molecular Weight456.57 g/mol
Exact Mass456.19
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c2C)n1
InChIInChI=1S/C22H28N6O3S/c1-14-11-15(2)25-22(24-14)28-17(4)20(16(3)26-28)12-21(29)23-13-18-7-9-19(10-8-18)32(30,31)27(5)6/h7-11H,12-13H2,1-6H3,(H,23,29)
InChIKeyMPEHOTROXHNWSJ-UHFFFAOYSA-N
XLogP2.01
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.57
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(2,4,6-trimethylpyrimidin-5-yl)methyl]acetamide
CID 99792583
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(quinolin-3-ylmethyl)acetamide
CID 166193747
N-[2-(diethylamino)propyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55675692
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 47090245
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N,N-diethylbutanamide
CID 60513518
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 31956505
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55596547
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N'-ethyl-N'-(4-methylphenyl)acetohydrazide
CID 31978876
methyl 4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]butanoate
CID 31855694
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 55802217
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
CID 31908104
N-(2,5-dimethylphenyl)sulfonyl-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 78884658

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide (CID 55845656) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)NCc3ccc(S(=O)(=O)N(C)C)cc3)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
The InChIKey is MPEHOTROXHNWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3S/c1-14-11-15(2)25-22(24-14)28-17(4)20(16(3)26-28)12-21(29)23-13-18-7-9-19(10-8-18)32(30,31)27(5)6/h7-11H,12-13H2,1-6H3,(H,23,29).
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide has a molecular weight of 456.57 g/mol, XLogP of 2.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide is sourced from PubChem (CID 55845656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).