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

C16H13FN4O2 — CID 22060262

IUPAC4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ncc(F)c(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-3-7-13(23)8-4-11)21-15(14)19-10-1-5-12(22)6-2-10/h1-9,22-23H,(H2,18,19,20,21)
InChIKeyVRCCTIYIKPFOBO-UHFFFAOYSA-N
MW312.30 g/mol
LogP3.51
Rot. Bonds4

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

4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol (PubChem CID 22060262) has the molecular formula C16H13FN4O2 and a molecular weight of 312.30 g/mol. Its IUPAC name is 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
PubChem CID22060262
Molecular FormulaC16H13FN4O2
Molecular Weight312.30 g/mol
Exact Mass312.10
IUPAC Name4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol
SMILESOc1ccc(Nc2ncc(F)c(Nc3ccc(O)cc3)n2)cc1
InChIInChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-3-7-13(23)8-4-11)21-15(14)19-10-1-5-12(22)6-2-10/h1-9,22-23H,(H2,18,19,20,21)
InChIKeyVRCCTIYIKPFOBO-UHFFFAOYSA-N
XLogP3.51
TPSA90.30 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol (CID 22060262) is 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol is Oc1ccc(Nc2ncc(F)c(Nc3ccc(O)cc3)n2)cc1.
What is the InChIKey of 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
The InChIKey is VRCCTIYIKPFOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN4O2/c17-14-9-18-16(20-11-3-7-13(23)8-4-11)21-15(14)19-10-1-5-12(22)6-2-10/h1-9,22-23H,(H2,18,19,20,21).
What are the key properties of 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol?
4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol has a molecular weight of 312.30 g/mol, XLogP of 3.51, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 22060262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).