3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid

C13H19N3O2 — CID 63207958

IUPAC3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ncc(C)cn2)C1
InChIInChI=1S/C13H19N3O2/c1-3-13(11(17)18)5-4-6-16(9-13)12-14-7-10(2)8-15-12/h7-8H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyPSJVDJABSJGMRG-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.87
Rot. Bonds3

About 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid

3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 63207958) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID63207958
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC Name3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2ncc(C)cn2)C1
InChIInChI=1S/C13H19N3O2/c1-3-13(11(17)18)5-4-6-16(9-13)12-14-7-10(2)8-15-12/h7-8H,3-6,9H2,1-2H3,(H,17,18)
InChIKeyPSJVDJABSJGMRG-UHFFFAOYSA-N
XLogP1.87
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid (CID 63207958) is 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2ncc(C)cn2)C1.
What is the InChIKey of 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is PSJVDJABSJGMRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-3-13(11(17)18)5-4-6-16(9-13)12-14-7-10(2)8-15-12/h7-8H,3-6,9H2,1-2H3,(H,17,18).
What are the key properties of 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid?
3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 249.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-methylpyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 63207958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).