4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

C14H21N5O3 — CID 87799262

IUPAC4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCCc1cnc(N2CCN(C(=O)O)C(CC=O)(NC)C2)nc1
InChIInChI=1S/C14H21N5O3/c1-3-11-8-16-12(17-9-11)18-5-6-19(13(21)22)14(10-18,15-2)4-7-20/h7-9,15H,3-6,10H2,1-2H3,(H,21,22)
InChIKeyFJTIOYOXLOQBDM-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.34
Rot. Bonds5

About 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid

4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (PubChem CID 87799262) has the molecular formula C14H21N5O3 and a molecular weight of 307.35 g/mol. Its IUPAC name is 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
PubChem CID87799262
Molecular FormulaC14H21N5O3
Molecular Weight307.35 g/mol
Exact Mass307.16
IUPAC Name4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
SMILESCCc1cnc(N2CCN(C(=O)O)C(CC=O)(NC)C2)nc1
InChIInChI=1S/C14H21N5O3/c1-3-11-8-16-12(17-9-11)18-5-6-19(13(21)22)14(10-18,15-2)4-7-20/h7-9,15H,3-6,10H2,1-2H3,(H,21,22)
InChIKeyFJTIOYOXLOQBDM-UHFFFAOYSA-N
XLogP0.34
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid (CID 87799262) is 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is CCc1cnc(N2CCN(C(=O)O)C(CC=O)(NC)C2)nc1.
What is the InChIKey of 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
The InChIKey is FJTIOYOXLOQBDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O3/c1-3-11-8-16-12(17-9-11)18-5-6-19(13(21)22)14(10-18,15-2)4-7-20/h7-9,15H,3-6,10H2,1-2H3,(H,21,22).
What are the key properties of 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid?
4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 0.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-ethylpyrimidin-2-yl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 87799262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).