2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

C15H19ClFN3O3 — CID 87088953

IUPAC2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1OC1(C2(C)CC2)C(F)CCCN1C(=O)O
InChIInChI=1S/C15H19ClFN3O3/c1-9-11(16)18-8-19-12(9)23-15(14(2)5-6-14)10(17)4-3-7-20(15)13(21)22/h8,10H,3-7H2,1-2H3,(H,21,22)
InChIKeyRDBMRGFFXPKJGU-UHFFFAOYSA-N
MW343.79 g/mol
LogP3.43
Rot. Bonds3

About 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid

2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (PubChem CID 87088953) has the molecular formula C15H19ClFN3O3 and a molecular weight of 343.79 g/mol. Its IUPAC name is 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
PubChem CID87088953
Molecular FormulaC15H19ClFN3O3
Molecular Weight343.79 g/mol
Exact Mass343.11
IUPAC Name2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid
SMILESCc1c(Cl)ncnc1OC1(C2(C)CC2)C(F)CCCN1C(=O)O
InChIInChI=1S/C15H19ClFN3O3/c1-9-11(16)18-8-19-12(9)23-15(14(2)5-6-14)10(17)4-3-7-20(15)13(21)22/h8,10H,3-7H2,1-2H3,(H,21,22)
InChIKeyRDBMRGFFXPKJGU-UHFFFAOYSA-N
XLogP3.43
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.79
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The IUPAC name of 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid (CID 87088953) is 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is Cc1c(Cl)ncnc1OC1(C2(C)CC2)C(F)CCCN1C(=O)O.
What is the InChIKey of 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
The InChIKey is RDBMRGFFXPKJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClFN3O3/c1-9-11(16)18-8-19-12(9)23-15(14(2)5-6-14)10(17)4-3-7-20(15)13(21)22/h8,10H,3-7H2,1-2H3,(H,21,22).
What are the key properties of 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid?
2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid has a molecular weight of 343.79 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-methylpyrimidin-4-yl)oxy-3-fluoro-2-(1-methylcyclopropyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 87088953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).