3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

C17H13F3N4O2 — CID 22060878

IUPAC3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)14-9-21-16(23-11-4-2-6-13(26)8-11)24-15(14)22-10-3-1-5-12(25)7-10/h1-9,25-26H,(H2,21,22,23,24)
InChIKeyXAPYUTCJRVEBJF-UHFFFAOYSA-N
MW362.31 g/mol
LogP4.39
Rot. Bonds4

About 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol

3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (PubChem CID 22060878) has the molecular formula C17H13F3N4O2 and a molecular weight of 362.31 g/mol. Its IUPAC name is 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
PubChem CID22060878
Molecular FormulaC17H13F3N4O2
Molecular Weight362.31 g/mol
Exact Mass362.10
IUPAC Name3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(O)c3)n2)c1
InChIInChI=1S/C17H13F3N4O2/c18-17(19,20)14-9-21-16(23-11-4-2-6-13(26)8-11)24-15(14)22-10-3-1-5-12(25)7-10/h1-9,25-26H,(H2,21,22,23,24)
InChIKeyXAPYUTCJRVEBJF-UHFFFAOYSA-N
XLogP4.39
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.31
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol (CID 22060878) is 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2ncc(C(F)(F)F)c(Nc3cccc(O)c3)n2)c1.
What is the InChIKey of 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is XAPYUTCJRVEBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O2/c18-17(19,20)14-9-21-16(23-11-4-2-6-13(26)8-11)24-15(14)22-10-3-1-5-12(25)7-10/h1-9,25-26H,(H2,21,22,23,24).
What are the key properties of 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol?
3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 362.31 g/mol, XLogP of 4.39, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-hydroxyanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).