3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol

C17H15F3N4O2S — CID 58974667

IUPAC3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESCc1nc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)sc1CCO
InChIInChI=1S/C17H15F3N4O2S/c1-9-14(3-5-25)27-15(22-9)13-2-4-21-16(24-13)23-11-6-10(17(18,19)20)7-12(26)8-11/h2,4,6-8,25-26H,3,5H2,1H3,(H,21,23,24)
InChIKeyBGZITVUPUAGJPI-UHFFFAOYSA-N
MW396.39 g/mol
LogP3.91
Rot. Bonds5

About 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol

3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 58974667) has the molecular formula C17H15F3N4O2S and a molecular weight of 396.39 g/mol. Its IUPAC name is 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID58974667
Molecular FormulaC17H15F3N4O2S
Molecular Weight396.39 g/mol
Exact Mass396.09
IUPAC Name3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESCc1nc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)sc1CCO
InChIInChI=1S/C17H15F3N4O2S/c1-9-14(3-5-25)27-15(22-9)13-2-4-21-16(24-13)23-11-6-10(17(18,19)20)7-12(26)8-11/h2,4,6-8,25-26H,3,5H2,1H3,(H,21,23,24)
InChIKeyBGZITVUPUAGJPI-UHFFFAOYSA-N
XLogP3.91
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.39
LogP ≤ 53.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (CID 58974667) is 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is Cc1nc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)sc1CCO.
What is the InChIKey of 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is BGZITVUPUAGJPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F3N4O2S/c1-9-14(3-5-25)27-15(22-9)13-2-4-21-16(24-13)23-11-6-10(17(18,19)20)7-12(26)8-11/h2,4,6-8,25-26H,3,5H2,1H3,(H,21,23,24).
What are the key properties of 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 396.39 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[5-(2-hydroxyethyl)-4-methyl-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 58974667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).