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

C20H12ClF3N4O2S — CID 135667159

IUPAC2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H12ClF3N4O2S/c21-13-6-4-11(5-7-13)17-15(9-25)18(30)28-19(27-17)31-10-16(29)26-14-3-1-2-12(8-14)20(22,23)24/h1-8H,10H2,(H,26,29)(H,27,28,30)
InChIKeyFVSWFEDIFQPFKP-UHFFFAOYSA-N
MW464.86 g/mol
LogP4.71
Rot. Bonds5

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

2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135667159) has the molecular formula C20H12ClF3N4O2S and a molecular weight of 464.86 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135667159
Molecular FormulaC20H12ClF3N4O2S
Molecular Weight464.86 g/mol
Exact Mass464.03
IUPAC Name2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H12ClF3N4O2S/c21-13-6-4-11(5-7-13)17-15(9-25)18(30)28-19(27-17)31-10-16(29)26-14-3-1-2-12(8-14)20(22,23)24/h1-8H,10H2,(H,26,29)(H,27,28,30)
InChIKeyFVSWFEDIFQPFKP-UHFFFAOYSA-N
XLogP4.71
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.86
LogP ≤ 54.71
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-[[5-cyano-4-(4-methylphenyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135667098
2-[[5-(4-chlorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2956367
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 155811035
N-(2-chlorophenyl)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
CID 135552446
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 135455188
4-(4-chlorophenyl)-2-(2-methylprop-2-enylsulfanyl)-6-oxo-1H-pyrimidine-5-carbonitrile
CID 135667136
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 40861242
2-[[(4R)-4-(4-chlorophenyl)-5-cyano-2-oxo-3,4-dihydro-1H-pyridin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 126325247
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]-4-fluorobenzamide
CID 135705741
2-[[(4R)-5-acetyl-4-(4-chlorophenyl)-3-cyano-6-methyl-1,4-dihydropyridin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 51500469
N-[4-amino-6-oxo-2-[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl]sulfanyl-1H-pyrimidin-5-yl]furan-2-carboxamide
CID 135529335
2-[[1-(2-methoxyphenyl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135928094

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135667159) is 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is N#Cc1c(-c2ccc(Cl)cc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FVSWFEDIFQPFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF3N4O2S/c21-13-6-4-11(5-7-13)17-15(9-25)18(30)28-19(27-17)31-10-16(29)26-14-3-1-2-12(8-14)20(22,23)24/h1-8H,10H2,(H,26,29)(H,27,28,30).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 464.86 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-cyano-6-oxo-1H-pyrimidin-2-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135667159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).