7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H17N3O3 — CID 66318337

IUPAC7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOc1cc(N2C3CCC2C(C(=O)O)C3)ncn1
InChIInChI=1S/C13H17N3O3/c1-2-19-12-6-11(14-7-15-12)16-8-3-4-10(16)9(5-8)13(17)18/h6-10H,2-5H2,1H3,(H,17,18)
InChIKeyZLEGKJKTBRHPAT-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.32
Rot. Bonds4

About 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 66318337) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID66318337
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCCOc1cc(N2C3CCC2C(C(=O)O)C3)ncn1
InChIInChI=1S/C13H17N3O3/c1-2-19-12-6-11(14-7-15-12)16-8-3-4-10(16)9(5-8)13(17)18/h6-10H,2-5H2,1H3,(H,17,18)
InChIKeyZLEGKJKTBRHPAT-UHFFFAOYSA-N
XLogP1.32
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-8-(6-ethoxypyrimidin-4-yl)-8-azabicyclo[3.2.1]octane
CID 66331960
1-(6-ethoxypyrimidin-4-yl)-4-ethylpiperidine-2-carboxylic acid
CID 114427497
2-[1-(6-ethoxypyrimidin-4-yl)azetidin-3-yl]acetic acid
CID 66319441
7-(6-chloropyrazin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 114335453
1-(6-ethoxypyrimidin-4-yl)-4-methylpiperidin-3-ol
CID 86797858
1-(6-ethoxypyrimidin-4-yl)pyrrolidine-3-carboxamide
CID 86795906
7-(4-propan-2-yloxypyrimidin-2-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 115974159
tert-butyl N-[1-(6-ethoxypyrimidin-4-yl)piperidin-4-yl]-N-methylcarbamate
CID 66569666
2-[[(6-ethoxypyrimidin-4-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 66318562
cyclopropyl-[4-(6-ethoxypyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
CID 133498837
4-ethoxy-6-(2-methylpyrrolidin-1-yl)pyrimidine
CID 133484854
2-[8-(6-ethylpyrimidin-4-yl)-8-azabicyclo[3.2.1]octan-3-yl]acetic acid
CID 79608471

Frequently Asked Questions

What is the IUPAC name of 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 66318337) is 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is CCOc1cc(N2C3CCC2C(C(=O)O)C3)ncn1.
What is the InChIKey of 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is ZLEGKJKTBRHPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-2-19-12-6-11(14-7-15-12)16-8-3-4-10(16)9(5-8)13(17)18/h6-10H,2-5H2,1H3,(H,17,18).
What are the key properties of 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 263.30 g/mol, XLogP of 1.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(6-ethoxypyrimidin-4-yl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 66318337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).