1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

C12H17N3O2 — CID 43829415

IUPAC1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(=O)O)C2)nc(C)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-11(14-9(2)13-8)15-5-3-4-10(7-15)12(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyTXKGSXJYLCXKPX-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.39
Rot. Bonds2

About 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid

1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 43829415) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID43829415
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C(=O)O)C2)nc(C)n1
InChIInChI=1S/C12H17N3O2/c1-8-6-11(14-9(2)13-8)15-5-3-4-10(7-15)12(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyTXKGSXJYLCXKPX-UHFFFAOYSA-N
XLogP1.39
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4,6-Dimethylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 655810
US10174007, Example 6
CID 129278511
US10787438, Example 6
CID 155921952
1-(4,6-Dimethylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 650474
8-(2-Amino-6-methylpyrimidin-4-YL)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72860015
1-Methyl-8-(6-methyl-2-propyl-4-pyrimidinyl)-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72918726
1-(6-Cyclopropylpyrimidin-4-yl)piperidine-3-carboxylic acid
CID 91623620
4-(Cyclopropylmethyl)-1-(6-methyl-2-propylpyrimidin-4-yl)piperidine-4-carboxylic acid
CID 56864982
2-[(1R,5S)-3-[2-chloro-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 129278772
2-[3-[2-Cyclobutyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetic acid
CID 130204184
methyl 2-[(1R,5S)-3-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 163630936
2-[1-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl]acetic acid
CID 175435430

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 43829415) is 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is Cc1cc(N2CCCC(C(=O)O)C2)nc(C)n1.
What is the InChIKey of 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is TXKGSXJYLCXKPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-8-6-11(14-9(2)13-8)15-5-3-4-10(7-15)12(16)17/h6,10H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid?
1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 43829415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).