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

C15H11F3N4O2S — CID 44589515

IUPAC3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13/h1-5,7,23-24H,6H2,(H,19,21,22)
InChIKeyCXXHIMHTNIDPAR-UHFFFAOYSA-N
MW368.34 g/mol
LogP3.56
Rot. Bonds4

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

3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 44589515) has the molecular formula C15H11F3N4O2S and a molecular weight of 368.34 g/mol. Its IUPAC name is 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID44589515
Molecular FormulaC15H11F3N4O2S
Molecular Weight368.34 g/mol
Exact Mass368.06
IUPAC Name3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1
InChIInChI=1S/C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13/h1-5,7,23-24H,6H2,(H,19,21,22)
InChIKeyCXXHIMHTNIDPAR-UHFFFAOYSA-N
XLogP3.56
TPSA91.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.34
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (CID 44589515) is 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is OCc1csc(-c2ccnc(Nc3cc(O)cc(C(F)(F)F)c3)n2)n1.
What is the InChIKey of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is CXXHIMHTNIDPAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N4O2S/c16-15(17,18)8-3-9(5-11(24)4-8)21-14-19-2-1-12(22-14)13-20-10(6-23)7-25-13/h1-5,7,23-24H,6H2,(H,19,21,22).
What are the key properties of 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 368.34 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-(hydroxymethyl)-1,3-thiazol-2-yl]pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 44589515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).