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

C21H25N5OS — CID 31908104

IUPAC2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NCCSc3ccccc3)c2C)n1
InChIInChI=1S/C21H25N5OS/c1-14-12-15(2)24-21(23-14)26-17(4)19(16(3)25-26)13-20(27)22-10-11-28-18-8-6-5-7-9-18/h5-9,12H,10-11,13H2,1-4H3,(H,22,27)
InChIKeyIDLJUNSXVGFEDB-UHFFFAOYSA-N
MW395.53 g/mol
LogP3.35
Rot. Bonds7

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

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 31908104) has the molecular formula C21H25N5OS and a molecular weight of 395.53 g/mol. Its IUPAC name is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID31908104
Molecular FormulaC21H25N5OS
Molecular Weight395.53 g/mol
Exact Mass395.18
IUPAC Name2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCc1cc(C)nc(-n2nc(C)c(CC(=O)NCCSc3ccccc3)c2C)n1
InChIInChI=1S/C21H25N5OS/c1-14-12-15(2)24-21(23-14)26-17(4)19(16(3)25-26)13-20(27)22-10-11-28-18-8-6-5-7-9-18/h5-9,12H,10-11,13H2,1-4H3,(H,22,27)
InChIKeyIDLJUNSXVGFEDB-UHFFFAOYSA-N
XLogP3.35
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.53
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-methylphenyl)ethyl]acetamide
CID 47090245
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[2-(3-fluorophenyl)ethyl]acetamide
CID 31956505
N-(3-butoxypropyl)-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 31890158
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,N-diethylbutanamide
CID 60513518
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
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-[(1R,2S)-2-phenylcyclopropyl]acetamide
CID 95191625
N-[2-(4-chlorophenyl)sulfanylethyl]-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 41444293
N-[2-(diethylamino)propyl]-2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetamide
CID 55675692
4-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-ethylbenzamide
CID 55802217
2-[[2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]acetyl]amino]-N-propan-2-ylbenzamide
CID 55672775

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide (CID 31908104) is 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide is Cc1cc(C)nc(-n2nc(C)c(CC(=O)NCCSc3ccccc3)c2C)n1.
What is the InChIKey of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is IDLJUNSXVGFEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5OS/c1-14-12-15(2)24-21(23-14)26-17(4)19(16(3)25-26)13-20(27)22-10-11-28-18-8-6-5-7-9-18/h5-9,12H,10-11,13H2,1-4H3,(H,22,27).
What are the key properties of 2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide?
2-[1-(4,6-dimethylpyrimidin-2-yl)-3,5-dimethylpyrazol-4-yl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 395.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 31908104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).