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

C13H19N3O4 — CID 136958933

IUPAC3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-9-14-11(8-12(17)15-9)16-5-2-10(3-6-16)20-7-4-13(18)19/h8,10H,2-7H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyFEJOTSSPXKRRJS-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.54
Rot. Bonds5

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

3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 136958933) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID136958933
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid
SMILESCc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O4/c1-9-14-11(8-12(17)15-9)16-5-2-10(3-6-16)20-7-4-13(18)19/h8,10H,2-7H2,1H3,(H,18,19)(H,14,15,17)
InChIKeyFEJOTSSPXKRRJS-UHFFFAOYSA-N
XLogP0.54
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid (CID 136958933) is 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is Cc1nc(N2CCC(OCCC(=O)O)CC2)cc(=O)[nH]1.
What is the InChIKey of 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is FEJOTSSPXKRRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-9-14-11(8-12(17)15-9)16-5-2-10(3-6-16)20-7-4-13(18)19/h8,10H,2-7H2,1H3,(H,18,19)(H,14,15,17).
What are the key properties of 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 281.31 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 136958933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).