3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

C24H21F3N4O2S — CID 175216927

IUPAC3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(C(F)(F)F)c(-c2nc(-c3ncc(C#CC4CC4)s3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C24H21F3N4O2S/c1-23(2,22(28)33)11-14-6-8-17(24(25,26)27)16(9-14)20-30-18(10-19(32)31-20)21-29-12-15(34-21)7-5-13-3-4-13/h6,8-10,12-13H,3-4,11H2,1-2H3,(H2,28,33)(H,30,31,32)
InChIKeyMWLMJPMFWKEHDA-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.39
Rot. Bonds5

About 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide

3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (PubChem CID 175216927) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
PubChem CID175216927
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC Name3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
SMILESCC(C)(Cc1ccc(C(F)(F)F)c(-c2nc(-c3ncc(C#CC4CC4)s3)cc(=O)[nH]2)c1)C(N)=O
InChIInChI=1S/C24H21F3N4O2S/c1-23(2,22(28)33)11-14-6-8-17(24(25,26)27)16(9-14)20-30-18(10-19(32)31-20)21-29-12-15(34-21)7-5-13-3-4-13/h6,8-10,12-13H,3-4,11H2,1-2H3,(H2,28,33)(H,30,31,32)
InChIKeyMWLMJPMFWKEHDA-UHFFFAOYSA-N
XLogP4.39
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.52
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-((S)-3-(4-(4H-1,2,4-triazol-3-yl)phenyl)-2-(dimethylamino)propyl)-3-(5-methylthiazol-2-yl)-3-(1-(trifluoromethyl)cyclopropyl) propanamide
CID 166025410
2-methyl-4-[5-[1-[4-(trifluoromethyl)phenyl]ethyl]-1,3-thiazol-2-yl]-1H-pyrimidin-6-one
CID 137107207
N-[[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137223840
N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301893
[[amino-[4-[(2S)-2-(dimethylamino)-3-[[(3S)-3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]phenyl]methylidene]amino]methylideneazanium
CID 165405370
3-[2-chloro-3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-4-fluorophenyl]-2,2-dimethylpropanamide
CID 175219016
3-[3-[4-[2-(2-cyclopropylethynyl)-1,3-thiazol-5-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide
CID 175220942
3-[4-chloro-3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-2-fluorophenyl]-2,2-dimethylpropanamide
CID 175369716
3-[4-chloro-3-[6-oxo-4-[2-(trifluoromethyl)-1,3-thiazol-5-yl]-1H-pyrimidin-2-yl]phenyl]-2,2-dimethylpropanamide
CID 175369801
N-(dimethylaminomethylidene)-4-[2-(dimethylamino)-3-[[3-(5-methyl-1,3-thiazol-2-yl)-3-[1-(trifluoromethyl)cyclopropyl]propanoyl]amino]propyl]benzamide
CID 175526170
2-[2-Fluoro-4-(1-fluorocyclopropyl)-6-methylphenyl]-3,6-dimethyl-5-[[2-methyl-1-(5-methyl-1,3-thiazol-2-yl)prop-1-enyl]amino]pyrimidin-4-one
CID 178782374
N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(1,1-difluoroethyl)phenyl]methyl]-2-methylpropanamide
CID 162571230

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The IUPAC name of 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide (CID 175216927) is 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide.
What is the SMILES notation for 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The canonical SMILES for 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is CC(C)(Cc1ccc(C(F)(F)F)c(-c2nc(-c3ncc(C#CC4CC4)s3)cc(=O)[nH]2)c1)C(N)=O.
What is the InChIKey of 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
The InChIKey is MWLMJPMFWKEHDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-23(2,22(28)33)11-14-6-8-17(24(25,26)27)16(9-14)20-30-18(10-19(32)31-20)21-29-12-15(34-21)7-5-13-3-4-13/h6,8-10,12-13H,3-4,11H2,1-2H3,(H2,28,33)(H,30,31,32).
What are the key properties of 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide?
3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide has a molecular weight of 486.52 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 175216927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).