2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

C12H17N3O3 — CID 55250913

IUPAC2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESCc1nccc(N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C12H17N3O3/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)18-8-12(16)17/h2,5,10H,3-4,6-8H2,1H3,(H,16,17)
InChIKeyATNPTDAIGPFQOM-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.86
Rot. Bonds4

About 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid

2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (PubChem CID 55250913) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
PubChem CID55250913
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid
SMILESCc1nccc(N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C12H17N3O3/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)18-8-12(16)17/h2,5,10H,3-4,6-8H2,1H3,(H,16,17)
InChIKeyATNPTDAIGPFQOM-UHFFFAOYSA-N
XLogP0.86
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid (CID 55250913) is 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is Cc1nccc(N2CCC(OCC(=O)O)CC2)n1.
What is the InChIKey of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
The InChIKey is ATNPTDAIGPFQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-9-13-5-2-11(14-9)15-6-3-10(4-7-15)18-8-12(16)17/h2,5,10H,3-4,6-8H2,1H3,(H,16,17).
What are the key properties of 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid?
2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid has a molecular weight of 251.29 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpyrimidin-4-yl)piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 55250913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).