4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid

C17H18FN3O4 — CID 75537945

IUPAC4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(O)CC2)nc1COc1cccc(F)c1
InChIInChI=1S/C17H18FN3O4/c18-11-2-1-3-13(8-11)25-10-15-14(16(23)24)9-19-17(20-15)21-6-4-12(22)5-7-21/h1-3,8-9,12,22H,4-7,10H2,(H,23,24)
InChIKeyRDSOTVZQXWOBGG-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.85
Rot. Bonds5

About 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid

4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 75537945) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
PubChem CID75537945
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(O)CC2)nc1COc1cccc(F)c1
InChIInChI=1S/C17H18FN3O4/c18-11-2-1-3-13(8-11)25-10-15-14(16(23)24)9-19-17(20-15)21-6-4-12(22)5-7-21/h1-3,8-9,12,22H,4-7,10H2,(H,23,24)
InChIKeyRDSOTVZQXWOBGG-UHFFFAOYSA-N
XLogP1.85
TPSA95.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.35
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid (CID 75537945) is 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC(O)CC2)nc1COc1cccc(F)c1.
What is the InChIKey of 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is RDSOTVZQXWOBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-11-2-1-3-13(8-11)25-10-15-14(16(23)24)9-19-17(20-15)21-6-4-12(22)5-7-21/h1-3,8-9,12,22H,4-7,10H2,(H,23,24).
What are the key properties of 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid has a molecular weight of 347.35 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 75537945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).