2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

C21H15F3N4O2S — CID 135667098

IUPAC2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H15F3N4O2S/c1-12-5-7-13(8-6-12)18-16(10-25)19(30)28-20(27-18)31-11-17(29)26-15-4-2-3-14(9-15)21(22,23)24/h2-9H,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyZQVFBEVQOGXOER-UHFFFAOYSA-N
MW444.44 g/mol
LogP4.37
Rot. Bonds5

About 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide

2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135667098) has the molecular formula C21H15F3N4O2S and a molecular weight of 444.44 g/mol. Its IUPAC name is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135667098
Molecular FormulaC21H15F3N4O2S
Molecular Weight444.44 g/mol
Exact Mass444.09
IUPAC Name2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESCc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C#N)cc1
InChIInChI=1S/C21H15F3N4O2S/c1-12-5-7-13(8-6-12)18-16(10-25)19(30)28-20(27-18)31-11-17(29)26-15-4-2-3-14(9-15)21(22,23)24/h2-9H,11H2,1H3,(H,26,29)(H,27,28,30)
InChIKeyZQVFBEVQOGXOER-UHFFFAOYSA-N
XLogP4.37
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667159
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
N-(2-bromo-4-sulfamoylphenyl)-2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 177377044
2-[[5-(2,5-dimethylphenyl)sulfonyl-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 18590333
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741
2-[[3-(4-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 4138840
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135928094
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N,N-dipropylacetamide
CID 135552495
2-[[5-cyano-4-(3-methoxyphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide;hydrochloride
CID 163326036
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylpropyl)acetamide
CID 135552441

Frequently Asked Questions

What is the IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135667098) is 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is Cc1ccc(-c2nc(SCC(=O)Nc3cccc(C(F)(F)F)c3)[nH]c(=O)c2C#N)cc1.
What is the InChIKey of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is ZQVFBEVQOGXOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O2S/c1-12-5-7-13(8-6-12)18-16(10-25)19(30)28-20(27-18)31-11-17(29)26-15-4-2-3-14(9-15)21(22,23)24/h2-9H,11H2,1H3,(H,26,29)(H,27,28,30).
What are the key properties of 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 444.44 g/mol, XLogP of 4.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135667098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).