1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid

C12H17N3O3 — CID 136740940

IUPAC1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCCC2C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C12H17N3O3/c1-7-8(2)13-12(14-10(7)16)15-6-4-3-5-9(15)11(17)18/h9H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKWTAMMJLNRBZDY-UHFFFAOYSA-N
MW251.29 g/mol
LogP0.83
Rot. Bonds2

About 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid

1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid (PubChem CID 136740940) has the molecular formula C12H17N3O3 and a molecular weight of 251.29 g/mol. Its IUPAC name is 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
PubChem CID136740940
Molecular FormulaC12H17N3O3
Molecular Weight251.29 g/mol
Exact Mass251.13
IUPAC Name1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid
SMILESCc1nc(N2CCCCC2C(=O)O)[nH]c(=O)c1C
InChIInChI=1S/C12H17N3O3/c1-7-8(2)13-12(14-10(7)16)15-6-4-3-5-9(15)11(17)18/h9H,3-6H2,1-2H3,(H,17,18)(H,13,14,16)
InChIKeyKWTAMMJLNRBZDY-UHFFFAOYSA-N
XLogP0.83
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 ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid (CID 136740940) is 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid is Cc1nc(N2CCCCC2C(=O)O)[nH]c(=O)c1C.
What is the InChIKey of 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid?
The InChIKey is KWTAMMJLNRBZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3/c1-7-8(2)13-12(14-10(7)16)15-6-4-3-5-9(15)11(17)18/h9H,3-6H2,1-2H3,(H,17,18)(H,13,14,16).
What are the key properties of 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid?
1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid has a molecular weight of 251.29 g/mol, XLogP of 0.83, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 136740940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).