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

C20H13F3N4O2S — CID 135411087

IUPAC2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)13-7-4-8-14(9-13)25-16(28)11-30-19-26-17(12-5-2-1-3-6-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29)
InChIKeyFNZHACBCLXJSBM-UHFFFAOYSA-N
MW430.41 g/mol
LogP4.06
Rot. Bonds5

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

2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (PubChem CID 135411087) has the molecular formula C20H13F3N4O2S and a molecular weight of 430.41 g/mol. Its IUPAC name is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
PubChem CID135411087
Molecular FormulaC20H13F3N4O2S
Molecular Weight430.41 g/mol
Exact Mass430.07
IUPAC Name2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
SMILESN#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O
InChIInChI=1S/C20H13F3N4O2S/c21-20(22,23)13-7-4-8-14(9-13)25-16(28)11-30-19-26-17(12-5-2-1-3-6-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29)
InChIKeyFNZHACBCLXJSBM-UHFFFAOYSA-N
XLogP4.06
TPSA98.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.41
LogP ≤ 54.06
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-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419136
2-{[6-amino-4-oxo-1-(2-phenylethyl)-1,4-dihydropyrimidin-2-yl]thio}-N-(2-cyanophenyl)butanamide
CID 3243454
2-[(6-methyl-5-oxo-2,5-dihydro-1,2,4-triazin-3-yl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135398997
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)sulfanyl]-N-(2-fluorophenyl)acetamide
CID 135401397
N-(4-methylphenyl)-2-[(4-oxo-6-propyl-1,4-dihydro-2-pyrimidinyl)thio]acetamide
CID 135408881
2-(6-amino-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N-(4-methylphenyl)propanamide
CID 2946221
2-[(4-hydroxy-5-methyl-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 135399402
N-(3,4-difluorophenyl)-2-[(4-oxo-6-phenyl-1,4-dihydropyrimidin-2-yl)sulfanyl]acetamide
CID 135401758
2-[(5-cyano-6-oxo-4-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N,N-diphenylacetamide
CID 135408129
2-(4-hydroxy-6-methylpyrimidin-2-ylthio)-N-(2-methylphenyl)acetamide
CID 135408838
2-[(5-benzyl-4-methyl-6-oxo-1,6-dihydro-2-pyrimidinyl)thio]-N-(2,3-dimethylphenyl)acetamide
CID 135413895
2-[(5-benzyl-4-hydroxy-6-methylpyrimidin-2-yl)thio]-N-(3-methylphenyl)acetamide
CID 135416460

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide (CID 135411087) is 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is N#Cc1c(-c2ccccc2)nc(SCC(=O)Nc2cccc(C(F)(F)F)c2)[nH]c1=O.
What is the InChIKey of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
The InChIKey is FNZHACBCLXJSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N4O2S/c21-20(22,23)13-7-4-8-14(9-13)25-16(28)11-30-19-26-17(12-5-2-1-3-6-12)15(10-24)18(29)27-19/h1-9H,11H2,(H,25,28)(H,26,27,29).
What are the key properties of 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide?
2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide has a molecular weight of 430.41 g/mol, XLogP of 4.06, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 135411087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).