3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid

C13H19N3O3 — CID 136689830

IUPAC3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCC(C)(C)C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-8-14-9(7-10(17)15-8)16-6-4-5-13(2,3)11(16)12(18)19/h7,11H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVBNLETQGFVSOAL-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.16
Rot. Bonds2

About 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid

3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (PubChem CID 136689830) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
PubChem CID136689830
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCC(C)(C)C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C13H19N3O3/c1-8-14-9(7-10(17)15-8)16-6-4-5-13(2,3)11(16)12(18)19/h7,11H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyVBNLETQGFVSOAL-UHFFFAOYSA-N
XLogP1.16
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672024
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-2-methylpiperidine-4-carboxylic acid
CID 136672027
2-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-4-carboxylic acid
CID 136672028
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689827
3,3-dimethyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689829
3,3-dimethyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689831
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
CID 136689832
1-(2-cyclopropyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896338
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896339
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896342
3-methyl-1-(6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136896343
1-(2-ethyl-6-oxo-1H-pyrimidin-4-yl)-3-methylpiperidine-2-carboxylic acid
CID 136896344

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (CID 136689830) is 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is Cc1nc(N2CCCC(C)(C)C2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The InChIKey is VBNLETQGFVSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-8-14-9(7-10(17)15-8)16-6-4-5-13(2,3)11(16)12(18)19/h7,11H,4-6H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 136689830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).