6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

C17H13F3N4O2S — CID 136982894

IUPAC6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2nccs2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-9H,1H3,(H,22,26)(H,23,24,25)/t9-/m1/s1
InChIKeyMAYGRADNUNQAAR-SECBINFHSA-N
MW394.38 g/mol
LogP3.40
Rot. Bonds4

About 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide

6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (PubChem CID 136982894) has the molecular formula C17H13F3N4O2S and a molecular weight of 394.38 g/mol. Its IUPAC name is 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.

Molecular Properties

Compound Name6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
PubChem CID136982894
Molecular FormulaC17H13F3N4O2S
Molecular Weight394.38 g/mol
Exact Mass394.07
IUPAC Name6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide
SMILESC[C@@H](NC(=O)c1cc(=O)[nH]c(-c2nccs2)n1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H13F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-9H,1H3,(H,22,26)(H,23,24,25)/t9-/m1/s1
InChIKeyMAYGRADNUNQAAR-SECBINFHSA-N
XLogP3.40
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-5,6-dihydroxy-2-thiazol-2-yl-pyrimidine-4-carboxamide
CID 135446351
2-[5-Amino-2-(4-fluoro-phenyl)-6-oxo-6H-pyrimidin-1-yl]-N-(1-benzyl-2-oxo-2-thiazol-2-yl-ethyl)-acetamide
CID 10504801
US9815796, Example 674
CID 139268589
2-[5-amino-2-(4-fluorophenyl)-6-oxopyrimidin-1-yl]-N-[(2S)-1-oxo-3-phenyl-1-(1,3-thiazol-2-yl)propan-2-yl]acetamide
CID 44453223
N-(1-(4-((4-(thiazol-2-yl)piperazin-1-yl)methyl)phenyl)ethyl)acetamide
CID 11493939
2-[4-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-1-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 25884002
(4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-N-(2,2,2-trifluoroethyl)-1,4-dihydropyrimidine-5-carboxamide
CID 24804620
2-(2-methyl-1,3-thiazol-4-yl)-6-oxo-N-[[4-(trifluoromethyl)phenyl]methyl]-1H-pyrimidine-5-carboxamide
CID 44231079
1-[(2,4-Dimethylphenyl)methyl]-3-isocyano-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
CID 59099185
3-Isocyano-1-[(4-methylphenyl)methyl]-4-(1,1,2,2,2-pentafluoroethyl)-6-(1,3-thiazol-2-yl)pyridin-2-one
CID 59099402
3-Amino-1-[(4-methylphenyl)methyl]-6-(1,3-thiazol-2-yl)-4-(trifluoromethyl)pyridin-2-one
CID 68257272
4-(4-Fluoro-phenyl)-4,6-dimethyl-2-thiazol-2-yl-1,4-dihydro-pyrimidine-5-carboxylic acid amide
CID 86698402

Frequently Asked Questions

What is the IUPAC name of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The IUPAC name of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide (CID 136982894) is 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide.
What is the SMILES notation for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The canonical SMILES for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is C[C@@H](NC(=O)c1cc(=O)[nH]c(-c2nccs2)n1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
The InChIKey is MAYGRADNUNQAAR-SECBINFHSA-N. The full InChI is InChI=1S/C17H13F3N4O2S/c1-9(10-2-4-11(5-3-10)17(18,19)20)22-15(26)12-8-13(25)24-14(23-12)16-21-6-7-27-16/h2-9H,1H3,(H,22,26)(H,23,24,25)/t9-/m1/s1.
What are the key properties of 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide?
6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide has a molecular weight of 394.38 g/mol, XLogP of 3.40, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-2-(1,3-thiazol-2-yl)-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]-1H-pyrimidine-4-carboxamide is sourced from PubChem (CID 136982894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).