1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

C13H16N6O2 — CID 168823452

IUPAC1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ncnn1-c1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C13H16N6O2/c1-9-14-8-17-19(9)12-6-11(15-7-16-12)18-4-2-10(3-5-18)13(20)21/h6-8,10H,2-5H2,1H3,(H,20,21)
InChIKeyILCIXYKCBGSZAY-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.67
Rot. Bonds3

About 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 168823452) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID168823452
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCc1ncnn1-c1cc(N2CCC(C(=O)O)CC2)ncn1
InChIInChI=1S/C13H16N6O2/c1-9-14-8-17-19(9)12-6-11(15-7-16-12)18-4-2-10(3-5-18)13(20)21/h6-8,10H,2-5H2,1H3,(H,20,21)
InChIKeyILCIXYKCBGSZAY-UHFFFAOYSA-N
XLogP0.67
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 168823452) is 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid is Cc1ncnn1-c1cc(N2CCC(C(=O)O)CC2)ncn1.
What is the InChIKey of 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is ILCIXYKCBGSZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-9-14-8-17-19(9)12-6-11(15-7-16-12)18-4-2-10(3-5-18)13(20)21/h6-8,10H,2-5H2,1H3,(H,20,21).
What are the key properties of 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 0.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(5-methyl-1,2,4-triazol-1-yl)pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 168823452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).