1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone

C20H16F3N3OS — CID 167993351

IUPAC1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(Nc2cccc(C(F)(F)F)c2)c1C(C)=O
InChIInChI=1S/C20H16F3N3OS/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(26-19(16)28-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,24,25,26)
InChIKeyIFLHJTWMNYDRNT-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.83
Rot. Bonds5

About 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone

1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone (PubChem CID 167993351) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
PubChem CID167993351
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone
SMILESCSc1nc(-c2ccccc2)nc(Nc2cccc(C(F)(F)F)c2)c1C(C)=O
InChIInChI=1S/C20H16F3N3OS/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(26-19(16)28-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,24,25,26)
InChIKeyIFLHJTWMNYDRNT-UHFFFAOYSA-N
XLogP5.83
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[5-Acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-YL]-2-methylpropanamide
CID 4067705
1-[4-Amino-6-(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 2834002
N-[5-acetyl-6-(methylsulfanyl)-2-phenylpyrimidin-4-yl]acetamide
CID 2870744
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-[2,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrrol-3-yl]ethanone
CID 2482173
2-((2-isopropyl-6,8-dimethyl-5,7-dioxo-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-4-yl)thio)-N-(3-(trifluoromethyl)phenyl)acetamide
CID 5310144
2-({2-Ethyl-6,8-dimethyl-5,7-dioxo-5H,6H,7H,8H-[1,3]diazino[4,5-D]pyrimidin-4-YL}sulfanyl)-N-[3-(trifluoromethyl)phenyl]acetamide
CID 5310259
4-Anilino-6-(benzylthio)-2-(methylthio)pyrimidine-5-carboxylic Acid
CID 46854264
4-(methylsulfanyl)-2,7-diphenylpyrido[2,3-d]pyrimidin-5(8H)-one
CID 683953
1-[4-Amino-6-(benzylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 42560846
1-[4,6-Bis(methylthio)-2-phenyl-5-pyrimidinyl]ethanone
CID 672426
N-(2-fluorophenyl)-2-[[7-(2-fluorophenyl)-1,3-dimethyl-2,4-dioxo-5-pyrimido[4,5-d]pyrimidinyl]thio]acetamide
CID 24892134
N-[5-acetyl-6-(methylthio)-2-phenylpyrimidin-4-yl]propanamide
CID 873943

Frequently Asked Questions

What is the IUPAC name of 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone (CID 167993351) is 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone is CSc1nc(-c2ccccc2)nc(Nc2cccc(C(F)(F)F)c2)c1C(C)=O.
What is the InChIKey of 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
The InChIKey is IFLHJTWMNYDRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-12(27)16-18(24-15-10-6-9-14(11-15)20(21,22)23)25-17(26-19(16)28-2)13-7-4-3-5-8-13/h3-11H,1-2H3,(H,24,25,26).
What are the key properties of 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone?
1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone has a molecular weight of 403.43 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-methylsulfanyl-2-phenyl-6-[3-(trifluoromethyl)anilino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 167993351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).