2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid

C12H17N3O2 — CID 129285761

IUPAC2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid
SMILESCC(C(=O)O)(c1cncnc1)C1CCNCC1
InChIInChI=1S/C12H17N3O2/c1-12(11(16)17,9-2-4-13-5-3-9)10-6-14-8-15-7-10/h6-9,13H,2-5H2,1H3,(H,16,17)
InChIKeyKAHYVRWKHFBWDT-UHFFFAOYSA-N
MW235.29 g/mol
LogP0.82
Rot. Bonds3

About 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid

2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid (PubChem CID 129285761) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid.

Molecular Properties

Compound Name2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid
PubChem CID129285761
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid
SMILESCC(C(=O)O)(c1cncnc1)C1CCNCC1
InChIInChI=1S/C12H17N3O2/c1-12(11(16)17,9-2-4-13-5-3-9)10-6-14-8-15-7-10/h6-9,13H,2-5H2,1H3,(H,16,17)
InChIKeyKAHYVRWKHFBWDT-UHFFFAOYSA-N
XLogP0.82
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid?
The IUPAC name of 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid (CID 129285761) is 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid.
What is the SMILES notation for 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid?
The canonical SMILES for 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid is CC(C(=O)O)(c1cncnc1)C1CCNCC1.
What is the InChIKey of 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid?
The InChIKey is KAHYVRWKHFBWDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-12(11(16)17,9-2-4-13-5-3-9)10-6-14-8-15-7-10/h6-9,13H,2-5H2,1H3,(H,16,17).
What are the key properties of 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid?
2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid has a molecular weight of 235.29 g/mol, XLogP of 0.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-piperidin-4-yl-2-pyrimidin-5-ylpropanoic acid is sourced from PubChem (CID 129285761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).