4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C19H18FN3O5 — CID 87195262

IUPAC4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Oc2ccc(OC)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C19H18FN3O5/c1-3-14-17(27-12-6-8-23(9-7-12)19(24)25)21-11-22-18(14)28-16-5-4-13(26-2)10-15(16)20/h1,4-5,10-12H,6-9H2,2H3,(H,24,25)
InChIKeyIAGAGOZYIUZZGA-UHFFFAOYSA-N
MW387.37 g/mol
LogP2.92
Rot. Bonds5

About 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 87195262) has the molecular formula C19H18FN3O5 and a molecular weight of 387.37 g/mol. Its IUPAC name is 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID87195262
Molecular FormulaC19H18FN3O5
Molecular Weight387.37 g/mol
Exact Mass387.12
IUPAC Name4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESC#Cc1c(Oc2ccc(OC)cc2F)ncnc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C19H18FN3O5/c1-3-14-17(27-12-6-8-23(9-7-12)19(24)25)21-11-22-18(14)28-16-5-4-13(26-2)10-15(16)20/h1,4-5,10-12H,6-9H2,2H3,(H,24,25)
InChIKeyIAGAGOZYIUZZGA-UHFFFAOYSA-N
XLogP2.92
TPSA94.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-(2-Fluoro-4-methanesulfonyl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic acid isopropyl ester
CID 11503692
(1-Methylcyclopropyl) 9-[5-fluoro-6-(2-fluorophenoxy)pyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
CID 68036918
Propan-2-yl 4-[6-(2-fluoro-4-phenylphenoxy)-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11155528
4-[6-(2-Fluoro-4-morpholin-4-yl-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11178974
Propan-2-yl 4-[6-[2-fluoro-4-[(1-hydroxycyclopropyl)methyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11190377
4-{6-[2-Fluoro-4-(2-isopropoxy-ethoxy)-phenoxy]-5-methyl-pyrimidin-4-yloxy}-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11191059
Propan-2-yl 4-[6-(4-cyano-2-fluorophenoxy)-5-ethynylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11212412
4-[5-ethyl-6-(2-fluoro-4-methanesulfonyl-phenoxy)-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11213815
4-[6-(4-Ethynyl-2-fluoro-phenoxy)-5-methyl-pyrimidin-4-yloxy]-piperidine-1-carboxylic Acid Isopropyl Ester
CID 11315931
Propan-2-yl 4-[6-[2-fluoro-4-[2-(4-methoxypiperidin-1-yl)ethyl]phenoxy]-5-methylpyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11330013
Propan-2-yl 4-[5-cyclopropyl-6-[2,5-difluoro-4-(2-hydroxyethyl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11352022
Propan-2-yl 4-[5-ethynyl-6-[2-fluoro-4-(1,2,4-triazol-4-yl)phenoxy]pyrimidin-4-yl]oxypiperidine-1-carboxylate
CID 11385776

Frequently Asked Questions

What is the IUPAC name of 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 87195262) is 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is C#Cc1c(Oc2ccc(OC)cc2F)ncnc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is IAGAGOZYIUZZGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN3O5/c1-3-14-17(27-12-6-8-23(9-7-12)19(24)25)21-11-22-18(14)28-16-5-4-13(26-2)10-15(16)20/h1,4-5,10-12H,6-9H2,2H3,(H,24,25).
What are the key properties of 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 387.37 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-ethynyl-6-(2-fluoro-4-methoxyphenoxy)pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 87195262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).