7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

C19H14FN3O3 — CID 70886759

IUPAC7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc(Oc3nc(Nc4ccc(O)cc4)ncc3F)c21
InChIInChI=1S/C19H14FN3O3/c20-14-10-21-19(22-12-5-7-13(24)8-6-12)23-18(14)26-16-3-1-2-11-4-9-15(25)17(11)16/h1-3,5-8,10,24H,4,9H2,(H,21,22,23)
InChIKeyASLDJSLCRHWRBG-UHFFFAOYSA-N
MW351.34 g/mol
LogP3.99
Rot. Bonds4

About 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one

7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 70886759) has the molecular formula C19H14FN3O3 and a molecular weight of 351.34 g/mol. Its IUPAC name is 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID70886759
Molecular FormulaC19H14FN3O3
Molecular Weight351.34 g/mol
Exact Mass351.10
IUPAC Name7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESO=C1CCc2cccc(Oc3nc(Nc4ccc(O)cc4)ncc3F)c21
InChIInChI=1S/C19H14FN3O3/c20-14-10-21-19(22-12-5-7-13(24)8-6-12)23-18(14)26-16-3-1-2-11-4-9-15(25)17(11)16/h1-3,5-8,10,24H,4,9H2,(H,21,22,23)
InChIKeyASLDJSLCRHWRBG-UHFFFAOYSA-N
XLogP3.99
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.34
LogP ≤ 53.99
H-Bond Donors ≤ 52
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 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 70886759) is 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is O=C1CCc2cccc(Oc3nc(Nc4ccc(O)cc4)ncc3F)c21.
What is the InChIKey of 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is ASLDJSLCRHWRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14FN3O3/c20-14-10-21-19(22-12-5-7-13(24)8-6-12)23-18(14)26-16-3-1-2-11-4-9-15(25)17(11)16/h1-3,5-8,10,24H,4,9H2,(H,21,22,23).
What are the key properties of 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 351.34 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-2-(4-hydroxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 70886759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).