1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

C17H27N3O3 — CID 86283689

IUPAC1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCCc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1C
InChIInChI=1S/C17H27N3O3/c1-4-14-13(2)11-18-16(19-14)20-9-5-7-17(12-20,15(21)22)8-6-10-23-3/h11H,4-10,12H2,1-3H3,(H,21,22)
InChIKeyYISHNEAROKHCLD-UHFFFAOYSA-N
MW321.42 g/mol
LogP2.45
Rot. Bonds7

About 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid

1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (PubChem CID 86283689) has the molecular formula C17H27N3O3 and a molecular weight of 321.42 g/mol. Its IUPAC name is 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
PubChem CID86283689
Molecular FormulaC17H27N3O3
Molecular Weight321.42 g/mol
Exact Mass321.21
IUPAC Name1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid
SMILESCCc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1C
InChIInChI=1S/C17H27N3O3/c1-4-14-13(2)11-18-16(19-14)20-9-5-7-17(12-20,15(21)22)8-6-10-23-3/h11H,4-10,12H2,1-3H3,(H,21,22)
InChIKeyYISHNEAROKHCLD-UHFFFAOYSA-N
XLogP2.45
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid (CID 86283689) is 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is CCc1nc(N2CCCC(CCCOC)(C(=O)O)C2)ncc1C.
What is the InChIKey of 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
The InChIKey is YISHNEAROKHCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3/c1-4-14-13(2)11-18-16(19-14)20-9-5-7-17(12-20,15(21)22)8-6-10-23-3/h11H,4-10,12H2,1-3H3,(H,21,22).
What are the key properties of 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid?
1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid has a molecular weight of 321.42 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-5-methylpyrimidin-2-yl)-3-(3-methoxypropyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 86283689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).