2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

C19H15F3N4OS — CID 112811699

IUPAC2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H15F3N4OS/c1-12-16(10-23)18(26-13(2)25-12)28-11-17(27)24-8-4-6-14-5-3-7-15(9-14)19(20,21)22/h3,5,7,9H,8,11H2,1-2H3,(H,24,27)
InChIKeyMOTKOJHWIPORIW-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.24
Rot. Bonds4

About 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide

2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (PubChem CID 112811699) has the molecular formula C19H15F3N4OS and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.

Molecular Properties

Compound Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
PubChem CID112811699
Molecular FormulaC19H15F3N4OS
Molecular Weight404.42 g/mol
Exact Mass404.09
IUPAC Name2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
SMILESCc1nc(C)c(C#N)c(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C19H15F3N4OS/c1-12-16(10-23)18(26-13(2)25-12)28-11-17(27)24-8-4-6-14-5-3-7-15(9-14)19(20,21)22/h3,5,7,9H,8,11H2,1-2H3,(H,24,27)
InChIKeyMOTKOJHWIPORIW-UHFFFAOYSA-N
XLogP3.24
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112811248
N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 112843206
2-[4,5-dimethyl-1-(2-methylpropyl)imidazol-2-yl]sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 112810940
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550492
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(trifluoromethyl)phenyl]acetamide
CID 24630975
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3-cyanophenyl)acetamide
CID 33227721
N-benzyl-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 33227808
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[2-(2-methoxyethoxy)-5-(trifluoromethyl)phenyl]acetamide
CID 24631082
3-(4-cyanophenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]propanamide
CID 31872414
N-[2-(4-tert-butylphenyl)ethyl]-2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanylacetamide
CID 78902505
2-(3-methylphenyl)-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 90550585
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-(3,3-diphenylpropyl)acetamide
CID 36895601

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The IUPAC name of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide (CID 112811699) is 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide.
What is the SMILES notation for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The canonical SMILES for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is Cc1nc(C)c(C#N)c(SCC(=O)NCC#Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
The InChIKey is MOTKOJHWIPORIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N4OS/c1-12-16(10-23)18(26-13(2)25-12)28-11-17(27)24-8-4-6-14-5-3-7-15(9-14)19(20,21)22/h3,5,7,9H,8,11H2,1-2H3,(H,24,27).
What are the key properties of 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide?
2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide has a molecular weight of 404.42 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-cyano-2,6-dimethylpyrimidin-4-yl)sulfanyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide is sourced from PubChem (CID 112811699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).