3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid

C14H21N3O4 — CID 136958935

IUPAC3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCCc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-2-11-15-12(9-13(18)16-11)17-6-3-10(4-7-17)21-8-5-14(19)20/h9-10H,2-8H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyVQGMCDWPRASEQZ-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.79
Rot. Bonds6

About 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid

3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 136958935) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID136958935
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCCc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C14H21N3O4/c1-2-11-15-12(9-13(18)16-11)17-6-3-10(4-7-17)21-8-5-14(19)20/h9-10H,2-8H2,1H3,(H,19,20)(H,15,16,18)
InChIKeyVQGMCDWPRASEQZ-UHFFFAOYSA-N
XLogP0.79
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (CID 136958935) is 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is CCc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is VQGMCDWPRASEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-11-15-12(9-13(18)16-11)17-6-3-10(4-7-17)21-8-5-14(19)20/h9-10H,2-8H2,1H3,(H,19,20)(H,15,16,18).
What are the key properties of 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 295.34 g/mol, XLogP of 0.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 136958935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).