3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

C13H19N3O4 — CID 136958871

IUPAC3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2nc[nH]c(=O)c2OC)C1
InChIInChI=1S/C13H19N3O4/c1-3-13(12(18)19)5-4-6-16(7-13)10-9(20-2)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyTWHPVVPFUZOXPK-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.86
Rot. Bonds4

About 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid

3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 136958871) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID136958871
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(c2nc[nH]c(=O)c2OC)C1
InChIInChI=1S/C13H19N3O4/c1-3-13(12(18)19)5-4-6-16(7-13)10-9(20-2)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17)
InChIKeyTWHPVVPFUZOXPK-UHFFFAOYSA-N
XLogP0.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-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 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid (CID 136958871) is 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(c2nc[nH]c(=O)c2OC)C1.
What is the InChIKey of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is TWHPVVPFUZOXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-3-13(12(18)19)5-4-6-16(7-13)10-9(20-2)11(17)15-8-14-10/h8H,3-7H2,1-2H3,(H,18,19)(H,14,15,17).
What are the key properties of 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid?
3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 136958871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).