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

C18H17FN4O3 — CID 22060681

IUPAC3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol
SMILESOCCOc1cccc(Nc2nc(Nc3cccc(O)c3)ncc2F)c1
InChIInChI=1S/C18H17FN4O3/c19-16-11-20-18(22-12-3-1-5-14(25)9-12)23-17(16)21-13-4-2-6-15(10-13)26-8-7-24/h1-6,9-11,24-25H,7-8H2,(H2,20,21,22,23)
InChIKeyYUERHWLKMBYTQY-UHFFFAOYSA-N
MW356.36 g/mol
LogP3.18
Rot. Bonds7

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

3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol (PubChem CID 22060681) has the molecular formula C18H17FN4O3 and a molecular weight of 356.36 g/mol. Its IUPAC name is 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol
PubChem CID22060681
Molecular FormulaC18H17FN4O3
Molecular Weight356.36 g/mol
Exact Mass356.13
IUPAC Name3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol
SMILESOCCOc1cccc(Nc2nc(Nc3cccc(O)c3)ncc2F)c1
InChIInChI=1S/C18H17FN4O3/c19-16-11-20-18(22-12-3-1-5-14(25)9-12)23-17(16)21-13-4-2-6-15(10-13)26-8-7-24/h1-6,9-11,24-25H,7-8H2,(H2,20,21,22,23)
InChIKeyYUERHWLKMBYTQY-UHFFFAOYSA-N
XLogP3.18
TPSA99.53 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.36
LogP ≤ 53.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol?
The IUPAC name of 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol (CID 22060681) is 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol is OCCOc1cccc(Nc2nc(Nc3cccc(O)c3)ncc2F)c1.
What is the InChIKey of 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol?
The InChIKey is YUERHWLKMBYTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN4O3/c19-16-11-20-18(22-12-3-1-5-14(25)9-12)23-17(16)21-13-4-2-6-15(10-13)26-8-7-24/h1-6,9-11,24-25H,7-8H2,(H2,20,21,22,23).
What are the key properties of 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol?
3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol has a molecular weight of 356.36 g/mol, XLogP of 3.18, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-fluoro-4-[3-(2-hydroxyethoxy)anilino]pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 22060681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).