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

C14H9F3N4OS — CID 44590150

IUPAC3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)8-5-9(7-10(22)6-8)20-13-19-2-1-11(21-13)12-18-3-4-23-12/h1-7,22H,(H,19,20,21)
InChIKeyLDMSFYNGFVTKRW-UHFFFAOYSA-N
MW338.31 g/mol
LogP4.07
Rot. Bonds3

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

3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (PubChem CID 44590150) has the molecular formula C14H9F3N4OS and a molecular weight of 338.31 g/mol. Its IUPAC name is 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.

Molecular Properties

Compound Name3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
PubChem CID44590150
Molecular FormulaC14H9F3N4OS
Molecular Weight338.31 g/mol
Exact Mass338.04
IUPAC Name3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol
SMILESOc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C14H9F3N4OS/c15-14(16,17)8-5-9(7-10(22)6-8)20-13-19-2-1-11(21-13)12-18-3-4-23-12/h1-7,22H,(H,19,20,21)
InChIKeyLDMSFYNGFVTKRW-UHFFFAOYSA-N
XLogP4.07
TPSA70.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.31
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The IUPAC name of 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol (CID 44590150) is 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol.
What is the SMILES notation for 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The canonical SMILES for 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is Oc1cc(Nc2nccc(-c3nccs3)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
The InChIKey is LDMSFYNGFVTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N4OS/c15-14(16,17)8-5-9(7-10(22)6-8)20-13-19-2-1-11(21-13)12-18-3-4-23-12/h1-7,22H,(H,19,20,21).
What are the key properties of 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol?
3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol has a molecular weight of 338.31 g/mol, XLogP of 4.07, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]-5-(trifluoromethyl)phenol is sourced from PubChem (CID 44590150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).