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

C20H16FN3O3 — CID 58522645

IUPAC7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(F)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C20H16FN3O3/c1-26-14-8-6-13(7-9-14)23-20-22-11-15(21)19(24-20)27-17-4-2-3-12-5-10-16(25)18(12)17/h2-4,6-9,11H,5,10H2,1H3,(H,22,23,24)
InChIKeyFVAWLDOPQANJAI-UHFFFAOYSA-N
MW365.36 g/mol
LogP4.29
Rot. Bonds5

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

7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (PubChem CID 58522645) has the molecular formula C20H16FN3O3 and a molecular weight of 365.36 g/mol. Its IUPAC name is 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
PubChem CID58522645
Molecular FormulaC20H16FN3O3
Molecular Weight365.36 g/mol
Exact Mass365.12
IUPAC Name7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one
SMILESCOc1ccc(Nc2ncc(F)c(Oc3cccc4c3C(=O)CC4)n2)cc1
InChIInChI=1S/C20H16FN3O3/c1-26-14-8-6-13(7-9-14)23-20-22-11-15(21)19(24-20)27-17-4-2-3-12-5-10-16(25)18(12)17/h2-4,6-9,11H,5,10H2,1H3,(H,22,23,24)
InChIKeyFVAWLDOPQANJAI-UHFFFAOYSA-N
XLogP4.29
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one (CID 58522645) is 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is COc1ccc(Nc2ncc(F)c(Oc3cccc4c3C(=O)CC4)n2)cc1.
What is the InChIKey of 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
The InChIKey is FVAWLDOPQANJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16FN3O3/c1-26-14-8-6-13(7-9-14)23-20-22-11-15(21)19(24-20)27-17-4-2-3-12-5-10-16(25)18(12)17/h2-4,6-9,11H,5,10H2,1H3,(H,22,23,24).
What are the key properties of 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one?
7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one has a molecular weight of 365.36 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-fluoro-2-(4-methoxyanilino)pyrimidin-4-yl]oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 58522645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).