3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

C20H18F3N5O3 — CID 158106457

IUPAC3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O3/c1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15/h3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26)/t11-/m1/s1
InChIKeyWIJOFJGPWPHNLN-LLVKDONJSA-N
MW433.39 g/mol
LogP4.00
Rot. Bonds6

About 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide

3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (PubChem CID 158106457) has the molecular formula C20H18F3N5O3 and a molecular weight of 433.39 g/mol. Its IUPAC name is 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.

Molecular Properties

Compound Name3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
PubChem CID158106457
Molecular FormulaC20H18F3N5O3
Molecular Weight433.39 g/mol
Exact Mass433.14
IUPAC Name3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
SMILESCc1ccc(NC(=O)c2cc([C@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F
InChIInChI=1S/C20H18F3N5O3/c1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15/h3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26)/t11-/m1/s1
InChIKeyWIJOFJGPWPHNLN-LLVKDONJSA-N
XLogP4.00
TPSA124.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2R)-4-[6-(4-hydroxybut-1-ynyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 157151687
N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-[6-(1,2-oxazol-3-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 161476198
3-[(1R)-1-[[5-chloro-6-(3-hydroxypropyl)pyrimidine-4-carbonyl]amino]ethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 70915731
N-(6-tert-butylpyrimidin-4-yl)-2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2R)-4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-3-[(2S)-4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,2-oxazole-5-carboxamide;N-[4-methyl-3-(trifluoromethyl)phenyl]-2-[4-(6-morpholin-4-ylpyrimidin-4-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 159983144
3-[(1S)-1-aminoethyl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;tert-butyl N-[(1S)-1-[5-[[4-methyl-3-(trifluoromethyl)phenyl]carbamoyl]-1,2-oxazol-3-yl]ethyl]carbamate;3-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-1,2-oxazole-5-carboxylic acid;4-methyl-3-(trifluoromethyl)aniline
CID 158705662
5-(methoxymethyl)-N-[4-methyl-3-(trifluoromethyl)phenyl]furan-2-carboxamide
CID 86913717
2-methyl-5-[(3-propan-2-yl-1,2-oxazole-5-carbonyl)amino]benzoic acid
CID 119255310
[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 60704273
2-[4-[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 149277333
3-[[[6-amino-5-(aminomethyl)pyrimidine-4-carbonyl]amino]methyl]-N-[4-amino-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide
CID 149092691
N-(6-tert-butylpyrimidin-4-yl)-2-[3-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-oxopropyl]-1,3-thiazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;3-[(2S)-4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide;2-[4-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide;(3S)-1-[6-(2-fluoro-3-pyridinyl)pyrimidin-4-yl]-3-[3-[5-(trifluoromethyl)-3H-indol-2-yl]-1,2-oxazol-5-yl]butan-1-one
CID 161493448
N-[4-amino-3-(trifluoromethyl)phenyl]-5-ethylfuran-2-carboxamide
CID 79095580

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The IUPAC name of 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide (CID 158106457) is 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide.
What is the SMILES notation for 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The canonical SMILES for 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is Cc1ccc(NC(=O)c2cc([C@H](C)CC(=O)c3cc(N)ncn3)no2)cc1C(F)(F)F.
What is the InChIKey of 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
The InChIKey is WIJOFJGPWPHNLN-LLVKDONJSA-N. The full InChI is InChI=1S/C20H18F3N5O3/c1-10-3-4-12(6-13(10)20(21,22)23)27-19(30)17-7-14(28-31-17)11(2)5-16(29)15-8-18(24)26-9-25-15/h3-4,6-9,11H,5H2,1-2H3,(H,27,30)(H2,24,25,26)/t11-/m1/s1.
What are the key properties of 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide?
3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 4.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-4-(6-aminopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-methyl-3-(trifluoromethyl)phenyl]-1,2-oxazole-5-carboxamide is sourced from PubChem (CID 158106457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).