7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C12H15N3O3 — CID 137015852

IUPAC7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nc(N2C3CCC2C(C(=O)O)C3)cc(=O)[nH]1
InChIInChI=1S/C12H15N3O3/c1-6-13-10(5-11(16)14-6)15-7-2-3-9(15)8(4-7)12(17)18/h5,7-9H,2-4H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyBOWLWWDTPVIGMK-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.52
Rot. Bonds2

About 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 137015852) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID137015852
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCc1nc(N2C3CCC2C(C(=O)O)C3)cc(=O)[nH]1
InChIInChI=1S/C12H15N3O3/c1-6-13-10(5-11(16)14-6)15-7-2-3-9(15)8(4-7)12(17)18/h5,7-9H,2-4H2,1H3,(H,17,18)(H,13,14,16)
InChIKeyBOWLWWDTPVIGMK-UHFFFAOYSA-N
XLogP0.52
TPSA86.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 137015852) is 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is Cc1nc(N2C3CCC2C(C(=O)O)C3)cc(=O)[nH]1.
What is the InChIKey of 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is BOWLWWDTPVIGMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-6-13-10(5-11(16)14-6)15-7-2-3-9(15)8(4-7)12(17)18/h5,7-9H,2-4H2,1H3,(H,17,18)(H,13,14,16).
What are the key properties of 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-methyl-6-oxo-1H-pyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 137015852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).