2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

C19H14BrClF3N5O2S — CID 148966005

IUPAC2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1ncnc(N)c1Br)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H14BrClF3N5O2S/c1-8(4-12(30)15-14(20)16(25)28-7-27-15)18-26-6-13(32-18)17(31)29-9-2-3-11(21)10(5-9)19(22,23)24/h2-3,5-8H,4H2,1H3,(H,29,31)(H2,25,27,28)
InChIKeyPSVPXCOVBKGWNG-UHFFFAOYSA-N
MW548.77 g/mol
LogP5.58
Rot. Bonds6

About 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide

2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (PubChem CID 148966005) has the molecular formula C19H14BrClF3N5O2S and a molecular weight of 548.77 g/mol. Its IUPAC name is 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
PubChem CID148966005
Molecular FormulaC19H14BrClF3N5O2S
Molecular Weight548.77 g/mol
Exact Mass546.97
IUPAC Name2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
SMILESCC(CC(=O)c1ncnc(N)c1Br)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1
InChIInChI=1S/C19H14BrClF3N5O2S/c1-8(4-12(30)15-14(20)16(25)28-7-27-15)18-26-6-13(32-18)17(31)29-9-2-3-11(21)10(5-9)19(22,23)24/h2-3,5-8H,4H2,1H3,(H,29,31)(H2,25,27,28)
InChIKeyPSVPXCOVBKGWNG-UHFFFAOYSA-N
XLogP5.58
TPSA110.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.77
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153147767
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 159256980
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-[(2S)-4-(3-methyl-2-oxo-1,4-dihydropyrimido[4,5-d]pyrimidin-5-yl)-4-oxobutan-2-yl]-1,3-thiazole-5-carboxamide
CID 58182635
2-[4-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[4-fluoro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 153032585
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
2-[(2S)-4-[5-chloro-6-(pyridin-4-ylamino)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146815235
2-[3-[6-amino-5-(methylaminomethyl)pyrimidin-4-yl]-3-oxopropyl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148690297
2-[4-[5-chloro-6-[(6-methyl-3-pyridinyl)amino]pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 158317355
2-[4-(5-chloro-6-methoxypyrimidin-4-yl)-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 146967534
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
2-[4-[6-(2-aminopyrimidin-5-yl)pyrimidin-4-yl]-4-oxobutan-2-yl]-N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole-5-carboxamide
CID 149136613
N-[5-chloro-4-(trifluoromethyl)-2-pyridinyl]-2-[(2R)-4-oxo-4-(6-pyridin-4-ylpyrimidin-4-yl)butan-2-yl]-1,3-thiazole-5-carboxamide
CID 160668696

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide (CID 148966005) is 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is CC(CC(=O)c1ncnc(N)c1Br)c1ncc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)s1.
What is the InChIKey of 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
The InChIKey is PSVPXCOVBKGWNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3N5O2S/c1-8(4-12(30)15-14(20)16(25)28-7-27-15)18-26-6-13(32-18)17(31)29-9-2-3-11(21)10(5-9)19(22,23)24/h2-3,5-8H,4H2,1H3,(H,29,31)(H2,25,27,28).
What are the key properties of 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide?
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide has a molecular weight of 548.77 g/mol, XLogP of 5.58, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 148966005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).