2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid

C18H20FN3O4 — CID 121258785

IUPAC2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C18H20FN3O4/c19-17-12(10-23)2-1-3-15(17)13-8-20-18(21-9-13)22-6-4-14(5-7-22)26-11-16(24)25/h1-3,8-9,14,23H,4-7,10-11H2,(H,24,25)
InChIKeyYQZPWLSVQMDDFY-UHFFFAOYSA-N
MW361.37 g/mol
LogP1.85
Rot. Bonds6

About 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid

2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid (PubChem CID 121258785) has the molecular formula C18H20FN3O4 and a molecular weight of 361.37 g/mol. Its IUPAC name is 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid
PubChem CID121258785
Molecular FormulaC18H20FN3O4
Molecular Weight361.37 g/mol
Exact Mass361.14
IUPAC Name2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid
SMILESO=C(O)COC1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1
InChIInChI=1S/C18H20FN3O4/c19-17-12(10-23)2-1-3-15(17)13-8-20-18(21-9-13)22-6-4-14(5-7-22)26-11-16(24)25/h1-3,8-9,14,23H,4-7,10-11H2,(H,24,25)
InChIKeyYQZPWLSVQMDDFY-UHFFFAOYSA-N
XLogP1.85
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.37
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid (CID 121258785) is 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid is O=C(O)COC1CCN(c2ncc(-c3cccc(CO)c3F)cn2)CC1.
What is the InChIKey of 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid?
The InChIKey is YQZPWLSVQMDDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O4/c19-17-12(10-23)2-1-3-15(17)13-8-20-18(21-9-13)22-6-4-14(5-7-22)26-11-16(24)25/h1-3,8-9,14,23H,4-7,10-11H2,(H,24,25).
What are the key properties of 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid?
2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid has a molecular weight of 361.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[2-fluoro-3-(hydroxymethyl)phenyl]pyrimidin-2-yl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 121258785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).