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

C12H17N3O3 — CID 136896342

IUPAC3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCC(C)C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7-4-3-5-15(11(7)12(17)18)9-6-10(16)14-8(2)13-9/h6-7,11H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyXJTPLEOANWPUHI-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.77
Rot. Bonds2

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

3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (PubChem CID 136896342) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
PubChem CID136896342
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCC(C)C2C(=O)O)cc(=O)[nH]1
InChIInChI=1S/C12H17N3O3/c1-7-4-3-5-15(11(7)12(17)18)9-6-10(16)14-8(2)13-9/h6-7,11H,3-5H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyXJTPLEOANWPUHI-UHFFFAOYSA-N
XLogP0.77
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 50.77
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-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid
CID 136689830
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
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136880680
3-methyl-1-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 136880681
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

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid (CID 136896342) is 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is Cc1nc(N2CCCC(C)C2C(=O)O)cc(=O)[nH]1.
What is the InChIKey of 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
The InChIKey is XJTPLEOANWPUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-4-3-5-15(11(7)12(17)18)9-6-10(16)14-8(2)13-9/h6-7,11H,3-5H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid?
3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.77, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-methyl-6-oxo-1H-pyrimidin-4-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 136896342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).