3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

C12H17N3O2 — CID 55164541

IUPAC3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C)(C(=O)O)C2)ncn1
InChIInChI=1S/C12H17N3O2/c1-9-6-10(14-8-13-9)15-5-3-4-12(2,7-15)11(16)17/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyMOKACZIXOCZRNL-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.48
Rot. Bonds2

About 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid

3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid (PubChem CID 55164541) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
PubChem CID55164541
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Name3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid
SMILESCc1cc(N2CCCC(C)(C(=O)O)C2)ncn1
InChIInChI=1S/C12H17N3O2/c1-9-6-10(14-8-13-9)15-5-3-4-12(2,7-15)11(16)17/h6,8H,3-5,7H2,1-2H3,(H,16,17)
InChIKeyMOKACZIXOCZRNL-UHFFFAOYSA-N
XLogP1.48
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 ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The IUPAC name of 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid (CID 55164541) is 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The canonical SMILES for 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid is Cc1cc(N2CCCC(C)(C(=O)O)C2)ncn1.
What is the InChIKey of 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
The InChIKey is MOKACZIXOCZRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-9-6-10(14-8-13-9)15-5-3-4-12(2,7-15)11(16)17/h6,8H,3-5,7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid?
3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid has a molecular weight of 235.29 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(6-methylpyrimidin-4-yl)piperidine-3-carboxylic acid is sourced from PubChem (CID 55164541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).