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

C24H21F3N4O2S — CID 142536850

IUPACN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1nc(C(F)(F)F)c(-c2nc(-c3ccc(C#CC4CC4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C24H21F3N4O2S/c1-13(2)23(33)28-12-19-31-21(24(25,26)27)20(34-19)22-29-17(11-18(32)30-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-11,13-14H,3-4,12H2,1-2H3,(H,28,33)(H,29,30,32)
InChIKeyNJZUOZMTEKNLRG-UHFFFAOYSA-N
MW486.52 g/mol
LogP4.61
Rot. Bonds5

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

N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide (PubChem CID 142536850) has the molecular formula C24H21F3N4O2S and a molecular weight of 486.52 g/mol. Its IUPAC name is N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide
PubChem CID142536850
Molecular FormulaC24H21F3N4O2S
Molecular Weight486.52 g/mol
Exact Mass486.13
IUPAC NameN-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1nc(C(F)(F)F)c(-c2nc(-c3ccc(C#CC4CC4)cc3)cc(=O)[nH]2)s1
InChIInChI=1S/C24H21F3N4O2S/c1-13(2)23(33)28-12-19-31-21(24(25,26)27)20(34-19)22-29-17(11-18(32)30-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-11,13-14H,3-4,12H2,1-2H3,(H,28,33)(H,29,30,32)
InChIKeyNJZUOZMTEKNLRG-UHFFFAOYSA-N
XLogP4.61
TPSA87.74 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 ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-(4-isopropyl-6-oxopyrimidin-1(6H)-yl)-N-((4-methyl-2-(o-tolyl)thiazol-5-yl)methyl)acetamide
CID 71795487
N-benzyl-4-methyl-2-[({[4-(trifluoromethyl)phenyl]methyl}carbamoyl)methyl]-1,3-thiazole-5-carboxamide
CID 49666776
7-[2-(2-fluorophenyl)-4-methyl-1,3-thiazole-5-carbonyl]-2-methyl-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 136816183
2-(2-methyl-1,3-thiazol-4-yl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231079
N-benzyl-4-methyl-2-[2-oxo-3-(trifluoromethyl)-1H-pyridin-4-yl]-1,3-thiazole-5-carboxamide
CID 68649042
2-[2-(cyclopropylmethylamino)ethylamino]-N-[(4-fluorophenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 89233039
2-amino-4-[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]-1H-pyrimidin-6-one
CID 135981104
N-benzyl-4-methyl-2-[2-oxo-4-(trifluoromethyl)-1H-pyridin-3-yl]-1,3-thiazole-5-carboxamide
CID 136380356
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
2-methyl-N-[[3-[6-oxo-4-[4-(trifluoromethyl)-1,3-thiazol-2-yl]-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 137301895
2-(2-bromo-4-methyl-1,3-thiazol-5-yl)-4-[4-(trifluoromethyl)phenyl]-1H-pyrimidin-6-one
CID 137536721

Frequently Asked Questions

What is the IUPAC name of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide (CID 142536850) is N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1nc(C(F)(F)F)c(-c2nc(-c3ccc(C#CC4CC4)cc3)cc(=O)[nH]2)s1.
What is the InChIKey of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide?
The InChIKey is NJZUOZMTEKNLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O2S/c1-13(2)23(33)28-12-19-31-21(24(25,26)27)20(34-19)22-29-17(11-18(32)30-22)16-9-7-15(8-10-16)6-5-14-3-4-14/h7-11,13-14H,3-4,12H2,1-2H3,(H,28,33)(H,29,30,32).
What are the key properties of N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide?
N-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]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-[[5-[4-[4-(2-cyclopropylethynyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]-2-methylpropanamide is sourced from PubChem (CID 142536850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).