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

C19H18F3N5O3S — CID 67430966

IUPAC2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetamide
SMILESCc1cc(Nc2nccc(OCC(N)=O)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C19H18F3N5O3S/c1-10-5-11(13-8-25-16(31-13)18(2,29)19(20,21)22)7-12(6-10)26-17-24-4-3-15(27-17)30-9-14(23)28/h3-8,29H,9H2,1-2H3,(H2,23,28)(H,24,26,27)
InChIKeyABBQSWSLYYZTSP-UHFFFAOYSA-N
MW453.45 g/mol
LogP3.29
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]oxyacetamide

2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetamide (PubChem CID 67430966) has the molecular formula C19H18F3N5O3S and a molecular weight of 453.45 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]oxyacetamide.

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]oxyacetamide
PubChem CID67430966
Molecular FormulaC19H18F3N5O3S
Molecular Weight453.45 g/mol
Exact Mass453.11
IUPAC Name2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetamide
SMILESCc1cc(Nc2nccc(OCC(N)=O)n2)cc(-c2cnc(C(C)(O)C(F)(F)F)s2)c1
InChIInChI=1S/C19H18F3N5O3S/c1-10-5-11(13-8-25-16(31-13)18(2,29)19(20,21)22)7-12(6-10)26-17-24-4-3-15(27-17)30-9-14(23)28/h3-8,29H,9H2,1-2H3,(H2,23,28)(H,24,26,27)
InChIKeyABBQSWSLYYZTSP-UHFFFAOYSA-N
XLogP3.29
TPSA123.25 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.45
LogP ≤ 53.29
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]oxyacetamide?
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]oxyacetamide (CID 67430966) is 2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetamide.
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]oxyacetamide?
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]oxyacetamide is Cc1cc(Nc2nccc(OCC(N)=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]oxyacetamide?
The InChIKey is ABBQSWSLYYZTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3S/c1-10-5-11(13-8-25-16(31-13)18(2,29)19(20,21)22)7-12(6-10)26-17-24-4-3-15(27-17)30-9-14(23)28/h3-8,29H,9H2,1-2H3,(H2,23,28)(H,24,26,27).
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]oxyacetamide?
2-[2-[3-methyl-5-[2-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]anilino]pyrimidin-4-yl]oxyacetamide has a molecular weight of 453.45 g/mol, XLogP of 3.29, 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]oxyacetamide is sourced from PubChem (CID 67430966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).