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

C17H18FN3O4 — CID 75537944

IUPAC4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(O)CC2)nc1COc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c18-11-1-3-13(4-2-11)25-10-15-14(16(23)24)9-19-17(20-15)21-7-5-12(22)6-8-21/h1-4,9,12,22H,5-8,10H2,(H,23,24)
InChIKeyQRMLFEKUYXETEO-UHFFFAOYSA-N
MW347.35 g/mol
LogP1.85
Rot. Bonds5

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

4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid (PubChem CID 75537944) has the molecular formula C17H18FN3O4 and a molecular weight of 347.35 g/mol. Its IUPAC name is 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
PubChem CID75537944
Molecular FormulaC17H18FN3O4
Molecular Weight347.35 g/mol
Exact Mass347.13
IUPAC Name4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cnc(N2CCC(O)CC2)nc1COc1ccc(F)cc1
InChIInChI=1S/C17H18FN3O4/c18-11-1-3-13(4-2-11)25-10-15-14(16(23)24)9-19-17(20-15)21-7-5-12(22)6-8-21/h1-4,9,12,22H,5-8,10H2,(H,23,24)
InChIKeyQRMLFEKUYXETEO-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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Related Compounds

2-(4-Butoxyphenyl)-4-methyl-5-pyrimidinecarboxylic acid
CID 658215
6-[4-(3-Fluorophenoxy)-1-piperidinyl]nicotinic acid
CID 72895339
4-[(3-Fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid
CID 75537945
4-(Phenoxymethyl)-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 75538626
4-[(4-Fluorophenoxy)methyl]-2-pyrrolidin-1-ylpyrimidine-5-carboxylic acid
CID 75538627
4-(Methoxymethyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 91915904
4-(3-Methoxyphenyl)-2-piperidin-1-ylpyrimidine-5-carboxylic acid
CID 91915910
5-{[4-(3-Fluorophenoxy)-1-piperidinyl]carbonyl}-2-isopropyl-4-methylpyrimidine
CID 70706189
1,5-anhydro-2,4-dideoxy-3-O-(3-fluorophenyl)-4-{[(4-propylpyrimidin-5-yl)carbonyl]amino}-D-erythro-pentitol
CID 91783476
3-[2-(2-tert-butyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-6-yl)ethoxy]benzoic acid
CID 136555481
[3-[2-[[2-(Dimethylamino)-4-(3-fluorophenyl)pyrimidine-5-carbonyl]-methylamino]-1-hydroxyethyl]phenyl] 2,2-dimethylpropanoate
CID 11443313
2-[4-[(E)-2-(4-fluorophenoxy)-4-phenylbut-3-enyl]piperazin-1-yl]pyrimidine-5-carboxylic acid
CID 57733247

Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid (CID 75537944) is 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid is O=C(O)c1cnc(N2CCC(O)CC2)nc1COc1ccc(F)cc1.
What is the InChIKey of 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
The InChIKey is QRMLFEKUYXETEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O4/c18-11-1-3-13(4-2-11)25-10-15-14(16(23)24)9-19-17(20-15)21-7-5-12(22)6-8-21/h1-4,9,12,22H,5-8,10H2,(H,23,24).
What are the key properties of 4-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid?
4-[(4-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-[(4-fluorophenoxy)methyl]-2-(4-hydroxypiperidin-1-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 75537944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).