2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid

C19H17F3N4O4S — CID 67432651

IUPAC2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid
SMILESCc1cc(Nc2nccc(OCC(=O)O)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C19H17F3N4O4S/c1-10-5-11(13-8-24-16(31-13)18(2,29)19(20,21)22)7-12(6-10)25-17-23-4-3-14(26-17)30-9-15(27)28/h3-8,29H,9H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyYWUFMNMPSGYTKB-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.89
Rot. Bonds7

About 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid

2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid (PubChem CID 67432651) has the molecular formula C19H17F3N4O4S and a molecular weight of 454.43 g/mol. Its IUPAC name is 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid
PubChem CID67432651
Molecular FormulaC19H17F3N4O4S
Molecular Weight454.43 g/mol
Exact Mass454.09
IUPAC Name2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid
SMILESCc1cc(Nc2nccc(OCC(=O)O)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C19H17F3N4O4S/c1-10-5-11(13-8-24-16(31-13)18(2,29)19(20,21)22)7-12(6-10)25-17-23-4-3-14(26-17)30-9-15(27)28/h3-8,29H,9H2,1-2H3,(H,27,28)(H,23,25,26)
InChIKeyYWUFMNMPSGYTKB-UHFFFAOYSA-N
XLogP3.89
TPSA117.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid (CID 67432651) is 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid is Cc1cc(Nc2nccc(OCC(=O)O)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1.
What is the InChIKey of 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid?
The InChIKey is YWUFMNMPSGYTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N4O4S/c1-10-5-11(13-8-24-16(31-13)18(2,29)19(20,21)22)7-12(6-10)25-17-23-4-3-14(26-17)30-9-15(27)28/h3-8,29H,9H2,1-2H3,(H,27,28)(H,23,25,26).
What are the key properties of 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid?
2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid has a molecular weight of 454.43 g/mol, XLogP of 3.89, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetic acid is sourced from PubChem (CID 67432651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).