5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid

C18H21N3O3 — CID 122106617

IUPAC5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nccc(OCc3ccccc3)n2)C1
InChIInChI=1S/C18H21N3O3/c1-13-9-15(17(22)23)11-21(10-13)18-19-8-7-16(20-18)24-12-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,22,23)
InChIKeyDQUWKURLIIBQEH-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.60
Rot. Bonds5

About 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid

5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid (PubChem CID 122106617) has the molecular formula C18H21N3O3 and a molecular weight of 327.38 g/mol. Its IUPAC name is 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid
PubChem CID122106617
Molecular FormulaC18H21N3O3
Molecular Weight327.38 g/mol
Exact Mass327.16
IUPAC Name5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(c2nccc(OCc3ccccc3)n2)C1
InChIInChI=1S/C18H21N3O3/c1-13-9-15(17(22)23)11-21(10-13)18-19-8-7-16(20-18)24-12-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,22,23)
InChIKeyDQUWKURLIIBQEH-UHFFFAOYSA-N
XLogP2.60
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid (CID 122106617) is 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(c2nccc(OCc3ccccc3)n2)C1.
What is the InChIKey of 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid?
The InChIKey is DQUWKURLIIBQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3/c1-13-9-15(17(22)23)11-21(10-13)18-19-8-7-16(20-18)24-12-14-5-3-2-4-6-14/h2-8,13,15H,9-12H2,1H3,(H,22,23).
What are the key properties of 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid?
5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid has a molecular weight of 327.38 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(4-phenylmethoxypyrimidin-2-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122106617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).