2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid

C13H18N4O3 — CID 106744778

IUPAC2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CC(=O)Nc1ncccn1
InChIInChI=1S/C13H18N4O3/c1-9-7-10(12(19)20)3-6-17(9)8-11(18)16-13-14-4-2-5-15-13/h2,4-5,9-10H,3,6-8H2,1H3,(H,19,20)(H,14,15,16,18)
InChIKeyHBZCSGDWHKEINT-UHFFFAOYSA-N
MW278.31 g/mol
LogP0.60
Rot. Bonds4

About 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid

2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid (PubChem CID 106744778) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid
PubChem CID106744778
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1CC(=O)Nc1ncccn1
InChIInChI=1S/C13H18N4O3/c1-9-7-10(12(19)20)3-6-17(9)8-11(18)16-13-14-4-2-5-15-13/h2,4-5,9-10H,3,6-8H2,1H3,(H,19,20)(H,14,15,16,18)
InChIKeyHBZCSGDWHKEINT-UHFFFAOYSA-N
XLogP0.60
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid (CID 106744778) is 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1CC(=O)Nc1ncccn1.
What is the InChIKey of 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid?
The InChIKey is HBZCSGDWHKEINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-9-7-10(12(19)20)3-6-17(9)8-11(18)16-13-14-4-2-5-15-13/h2,4-5,9-10H,3,6-8H2,1H3,(H,19,20)(H,14,15,16,18).
What are the key properties of 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid?
2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid has a molecular weight of 278.31 g/mol, XLogP of 0.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106744778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).