3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid

C11H13ClN2O3 — CID 130422590

IUPAC3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(C(=O)O)CC(c2cc(C)nc(Cl)n2)C1
InChIInChI=1S/C11H13ClN2O3/c1-6-3-8(14-10(12)13-6)7-4-11(5-7,17-2)9(15)16/h3,7H,4-5H2,1-2H3,(H,15,16)
InChIKeyJEKUIRVXKWSKOO-UHFFFAOYSA-N
MW256.69 g/mol
LogP1.79
Rot. Bonds3

About 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid

3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid (PubChem CID 130422590) has the molecular formula C11H13ClN2O3 and a molecular weight of 256.69 g/mol. Its IUPAC name is 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid
PubChem CID130422590
Molecular FormulaC11H13ClN2O3
Molecular Weight256.69 g/mol
Exact Mass256.06
IUPAC Name3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid
SMILESCOC1(C(=O)O)CC(c2cc(C)nc(Cl)n2)C1
InChIInChI=1S/C11H13ClN2O3/c1-6-3-8(14-10(12)13-6)7-4-11(5-7,17-2)9(15)16/h3,7H,4-5H2,1-2H3,(H,15,16)
InChIKeyJEKUIRVXKWSKOO-UHFFFAOYSA-N
XLogP1.79
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.69
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid?
The IUPAC name of 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid (CID 130422590) is 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid is COC1(C(=O)O)CC(c2cc(C)nc(Cl)n2)C1.
What is the InChIKey of 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid?
The InChIKey is JEKUIRVXKWSKOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O3/c1-6-3-8(14-10(12)13-6)7-4-11(5-7,17-2)9(15)16/h3,7H,4-5H2,1-2H3,(H,15,16).
What are the key properties of 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid?
3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid has a molecular weight of 256.69 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-methylpyrimidin-4-yl)-1-methoxycyclobutane-1-carboxylic acid is sourced from PubChem (CID 130422590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).