1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid

C11H12N2O3 — CID 146940341

IUPAC1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(C(=O)CC2(C(=O)O)CC2)cn1
InChIInChI=1S/C11H12N2O3/c1-7-12-5-8(6-13-7)9(14)4-11(2-3-11)10(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyAGTBEDXKXWFBKE-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.22
Rot. Bonds4

About 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid

1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid (PubChem CID 146940341) has the molecular formula C11H12N2O3 and a molecular weight of 220.23 g/mol. Its IUPAC name is 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid
PubChem CID146940341
Molecular FormulaC11H12N2O3
Molecular Weight220.23 g/mol
Exact Mass220.08
IUPAC Name1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid
SMILESCc1ncc(C(=O)CC2(C(=O)O)CC2)cn1
InChIInChI=1S/C11H12N2O3/c1-7-12-5-8(6-13-7)9(14)4-11(2-3-11)10(15)16/h5-6H,2-4H2,1H3,(H,15,16)
InChIKeyAGTBEDXKXWFBKE-UHFFFAOYSA-N
XLogP1.22
TPSA80.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid (CID 146940341) is 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid is Cc1ncc(C(=O)CC2(C(=O)O)CC2)cn1.
What is the InChIKey of 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
The InChIKey is AGTBEDXKXWFBKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O3/c1-7-12-5-8(6-13-7)9(14)4-11(2-3-11)10(15)16/h5-6H,2-4H2,1H3,(H,15,16).
What are the key properties of 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid?
1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid has a molecular weight of 220.23 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpyrimidin-5-yl)-2-oxoethyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146940341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).