3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol

C16H12FN3O — CID 11616137

IUPAC3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H12FN3O/c17-12-4-2-5-13(10-12)19-16-18-8-7-15(20-16)11-3-1-6-14(21)9-11/h1-10,21H,(H,18,19,20)
InChIKeyWDCGBEFQFPDGLY-UHFFFAOYSA-N
MW281.29 g/mol
LogP3.73
Rot. Bonds3

About 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol

3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol (PubChem CID 11616137) has the molecular formula C16H12FN3O and a molecular weight of 281.29 g/mol. Its IUPAC name is 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol.

Molecular Properties

Compound Name3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol
PubChem CID11616137
Molecular FormulaC16H12FN3O
Molecular Weight281.29 g/mol
Exact Mass281.10
IUPAC Name3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol
SMILESOc1cccc(-c2ccnc(Nc3cccc(F)c3)n2)c1
InChIInChI=1S/C16H12FN3O/c17-12-4-2-5-13(10-12)19-16-18-8-7-15(20-16)11-3-1-6-14(21)9-11/h1-10,21H,(H,18,19,20)
InChIKeyWDCGBEFQFPDGLY-UHFFFAOYSA-N
XLogP3.73
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.29
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol?
The IUPAC name of 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol (CID 11616137) is 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol.
What is the SMILES notation for 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol?
The canonical SMILES for 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol is Oc1cccc(-c2ccnc(Nc3cccc(F)c3)n2)c1.
What is the InChIKey of 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol?
The InChIKey is WDCGBEFQFPDGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FN3O/c17-12-4-2-5-13(10-12)19-16-18-8-7-15(20-16)11-3-1-6-14(21)9-11/h1-10,21H,(H,18,19,20).
What are the key properties of 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol?
3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol has a molecular weight of 281.29 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-fluoroanilino)pyrimidin-4-yl]phenol is sourced from PubChem (CID 11616137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).