2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol

C20H21FN4O4 — CID 22061183

IUPAC2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol
SMILESOCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCO)c3)n2)c1
InChIInChI=1S/C20H21FN4O4/c21-18-13-22-20(24-15-4-2-6-17(12-15)29-10-8-27)25-19(18)23-14-3-1-5-16(11-14)28-9-7-26/h1-6,11-13,26-27H,7-10H2,(H2,22,23,24,25)
InChIKeyGOEQHUWDAKTTIY-UHFFFAOYSA-N
MW400.41 g/mol
LogP2.85
Rot. Bonds10

About 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol

2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol (PubChem CID 22061183) has the molecular formula C20H21FN4O4 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol
PubChem CID22061183
Molecular FormulaC20H21FN4O4
Molecular Weight400.41 g/mol
Exact Mass400.15
IUPAC Name2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol
SMILESOCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCO)c3)n2)c1
InChIInChI=1S/C20H21FN4O4/c21-18-13-22-20(24-15-4-2-6-17(12-15)29-10-8-27)25-19(18)23-14-3-1-5-16(11-14)28-9-7-26/h1-6,11-13,26-27H,7-10H2,(H2,22,23,24,25)
InChIKeyGOEQHUWDAKTTIY-UHFFFAOYSA-N
XLogP2.85
TPSA108.76 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol?
The IUPAC name of 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol (CID 22061183) is 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol.
What is the SMILES notation for 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol?
The canonical SMILES for 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol is OCCOc1cccc(Nc2ncc(F)c(Nc3cccc(OCCO)c3)n2)c1.
What is the InChIKey of 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol?
The InChIKey is GOEQHUWDAKTTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN4O4/c21-18-13-22-20(24-15-4-2-6-17(12-15)29-10-8-27)25-19(18)23-14-3-1-5-16(11-14)28-9-7-26/h1-6,11-13,26-27H,7-10H2,(H2,22,23,24,25).
What are the key properties of 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol?
2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol has a molecular weight of 400.41 g/mol, XLogP of 2.85, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[5-fluoro-2-[3-(2-hydroxyethoxy)anilino]pyrimidin-4-yl]amino]phenoxy]ethanol is sourced from PubChem (CID 22061183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).