1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid

C13H19N3O4 — CID 136689828

IUPAC1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCOc1c(N2CCCC(C)(C)C2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-13(2)5-4-6-16(9(13)12(18)19)10-8(20-3)11(17)15-7-14-10/h7,9H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyGQEXIBXFTBURBW-UHFFFAOYSA-N
MW281.31 g/mol
LogP0.86
Rot. Bonds3

About 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid

1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid (PubChem CID 136689828) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
PubChem CID136689828
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid
SMILESCOc1c(N2CCCC(C)(C)C2C(=O)O)nc[nH]c1=O
InChIInChI=1S/C13H19N3O4/c1-13(2)5-4-6-16(9(13)12(18)19)10-8(20-3)11(17)15-7-14-10/h7,9H,4-6H2,1-3H3,(H,18,19)(H,14,15,17)
InChIKeyGQEXIBXFTBURBW-UHFFFAOYSA-N
XLogP0.86
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid?
The IUPAC name of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid (CID 136689828) is 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid is COc1c(N2CCCC(C)(C)C2C(=O)O)nc[nH]c1=O.
What is the InChIKey of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid?
The InChIKey is GQEXIBXFTBURBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-13(2)5-4-6-16(9(13)12(18)19)10-8(20-3)11(17)15-7-14-10/h7,9H,4-6H2,1-3H3,(H,18,19)(H,14,15,17).
What are the key properties of 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid?
1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxy-6-oxo-1H-pyrimidin-4-yl)-3,3-dimethylpiperidine-2-carboxylic acid is sourced from PubChem (CID 136689828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).