1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

C15H19N3O3 — CID 169227295

IUPAC1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)(O)C#Cc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C15H19N3O3/c1-15(2,21)6-3-12-9-13(17-10-16-12)18-7-4-11(5-8-18)14(19)20/h9-11,21H,4-5,7-8H2,1-2H3,(H,19,20)
InChIKeyWKOZWBAOBYDGFC-UHFFFAOYSA-N
MW289.34 g/mol
LogP0.90
Rot. Bonds2

About 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 169227295) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID169227295
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCC(C)(O)C#Cc1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C15H19N3O3/c1-15(2,21)6-3-12-9-13(17-10-16-12)18-7-4-11(5-8-18)14(19)20/h9-11,21H,4-5,7-8H2,1-2H3,(H,19,20)
InChIKeyWKOZWBAOBYDGFC-UHFFFAOYSA-N
XLogP0.90
TPSA86.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 50.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 137333282
1-(6-aminopyrimidin-4-yl)piperidine-4-carboxylic acid
CID 170957533
tert-butyl 1-(6-cyanopyrimidin-4-yl)piperidine-4-carboxylate
CID 162376246
1-[6-(difluoromethyl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 126849074
1-[6-[2-(dimethylamino)ethylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192683
1-[6-(3,4-dimethylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192759
1-(6-cyanopyrimidin-4-yl)azetidine-3-carboxylic acid
CID 127019238
1-[6-(2-methylpyrazol-3-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 168823435
1-[6-[4-(2,3-dimethylphenyl)piperazin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192731
tert-butyl 1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylate;1-(6-carbamoylpyrimidin-4-yl)piperidine-4-carboxylic acid;2,2,2-trifluoroacetic acid
CID 175877328
1-[6-[3-(hydroxymethyl)piperidin-1-yl]pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 120963862
1-[6-(3-acetylanilino)pyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113192798

Frequently Asked Questions

What is the IUPAC name of 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 169227295) is 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is CC(C)(O)C#Cc1cc(N2CCC(C(=O)O)CC2)ncn1.
What is the InChIKey of 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is WKOZWBAOBYDGFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-15(2,21)6-3-12-9-13(17-10-16-12)18-7-4-11(5-8-18)14(19)20/h9-11,21H,4-5,7-8H2,1-2H3,(H,19,20).
What are the key properties of 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 289.34 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(3-hydroxy-3-methylbut-1-ynyl)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 169227295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).