1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid

C12H16N2O2 — CID 83857617

IUPAC1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1nccc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C12H16N2O2/c1-11(2,3)9-13-7-4-8(14-9)12(5-6-12)10(15)16/h4,7H,5-6H2,1-3H3,(H,15,16)
InChIKeyHVRNHMYJSKMMTD-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.89
Rot. Bonds2

About 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid

1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid (PubChem CID 83857617) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid
PubChem CID83857617
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid
SMILESCC(C)(C)c1nccc(C2(C(=O)O)CC2)n1
InChIInChI=1S/C12H16N2O2/c1-11(2,3)9-13-7-4-8(14-9)12(5-6-12)10(15)16/h4,7H,5-6H2,1-3H3,(H,15,16)
InChIKeyHVRNHMYJSKMMTD-UHFFFAOYSA-N
XLogP1.89
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid (CID 83857617) is 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid is CC(C)(C)c1nccc(C2(C(=O)O)CC2)n1.
What is the InChIKey of 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid?
The InChIKey is HVRNHMYJSKMMTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(2,3)9-13-7-4-8(14-9)12(5-6-12)10(15)16/h4,7H,5-6H2,1-3H3,(H,15,16).
What are the key properties of 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid?
1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid has a molecular weight of 220.27 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylpyrimidin-4-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 83857617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).