4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid

C11H14ClFN4O2 — CID 22135571

IUPAC4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H14ClFN4O2/c12-10-15-6-8(13)9(16-10)14-5-7-1-3-17(4-2-7)11(18)19/h6-7H,1-5H2,(H,18,19)(H,14,15,16)
InChIKeyOTHNROWZEHFCOB-UHFFFAOYSA-N
MW288.71 g/mol
LogP2.07
Rot. Bonds3

About 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid

4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid (PubChem CID 22135571) has the molecular formula C11H14ClFN4O2 and a molecular weight of 288.71 g/mol. Its IUPAC name is 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
PubChem CID22135571
Molecular FormulaC11H14ClFN4O2
Molecular Weight288.71 g/mol
Exact Mass288.08
IUPAC Name4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid
SMILESO=C(O)N1CCC(CNc2nc(Cl)ncc2F)CC1
InChIInChI=1S/C11H14ClFN4O2/c12-10-15-6-8(13)9(16-10)14-5-7-1-3-17(4-2-7)11(18)19/h6-7H,1-5H2,(H,18,19)(H,14,15,16)
InChIKeyOTHNROWZEHFCOB-UHFFFAOYSA-N
XLogP2.07
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.71
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid (CID 22135571) is 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid is O=C(O)N1CCC(CNc2nc(Cl)ncc2F)CC1.
What is the InChIKey of 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid?
The InChIKey is OTHNROWZEHFCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClFN4O2/c12-10-15-6-8(13)9(16-10)14-5-7-1-3-17(4-2-7)11(18)19/h6-7H,1-5H2,(H,18,19)(H,14,15,16).
What are the key properties of 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid?
4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid has a molecular weight of 288.71 g/mol, XLogP of 2.07, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-chloro-5-fluoropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 22135571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).