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

C24H21F3N4O2S — CID 137301893

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

N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide (PubChem CID 137301893) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• PubChem CID: 137301893
• Molecular Formula: C24H21F3N4O2S
• Molecular Weight: 486.52 g/mol
• Exact Mass: 486.13
• IUPAC Name: N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
• SMILES: CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ncc(C#CC4CC4)s3)cc(=O)[nH]2)c1
• InChI: InChI=1S/C24H21F3N4O2S/c1-13(2)22(33)28-11-15-6-8-18(24(25,26)27)17(9-15)21-30-19(10-20(32)31-21)23-29-12-16(34-23)7-5-14-3-4-14/h6,8-10,12-14H,3-4,11H2,1-2H3,(H,28,33)(H,30,31,32)
• InChIKey: ABXPGZPALIWSHB-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.52
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The IUPAC name of 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) is N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide.

What is the SMILES notation for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The canonical SMILES for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(C(F)(F)F)c(-c2nc(-c3ncc(C#CC4CC4)s3)cc(=O)[nH]2)c1.

What is the InChIKey of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

The InChIKey is ABXPGZPALIWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-13(2)22(33)28-11-15-6-8-18(24(25,26)27)17(9-15)21-30-19(10-20(32)31-21)23-29-12-16(34-23)7-5-14-3-4-14/h6,8-10,12-14H,3-4,11H2,1-2H3,(H,28,33)(H,30,31,32).

What are the key properties of N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide?

N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide has a molecular weight of 486.52 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-[4-[5-(2-cyclopropylethynyl)-1,3-thiazol-2-yl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137301893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).