4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid

C12H16N2O3 — CID 146222140

IUPAC4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
SMILESCc1ncc(OC2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C12H16N2O3/c1-8-13-6-11(7-14-8)17-10-4-2-9(3-5-10)12(15)16/h6-7,9-10H,2-5H2,1H3,(H,15,16)
InChIKeyIUAPMYVORVZXSP-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.81
Rot. Bonds3

About 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid

4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid (PubChem CID 146222140) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
PubChem CID146222140
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
SMILESCc1ncc(OC2CCC(C(=O)O)CC2)cn1
InChIInChI=1S/C12H16N2O3/c1-8-13-6-11(7-14-8)17-10-4-2-9(3-5-10)12(15)16/h6-7,9-10H,2-5H2,1H3,(H,15,16)
InChIKeyIUAPMYVORVZXSP-UHFFFAOYSA-N
XLogP1.81
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The IUPAC name of 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid (CID 146222140) is 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The canonical SMILES for 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid is Cc1ncc(OC2CCC(C(=O)O)CC2)cn1.
What is the InChIKey of 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
The InChIKey is IUAPMYVORVZXSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-8-13-6-11(7-14-8)17-10-4-2-9(3-5-10)12(15)16/h6-7,9-10H,2-5H2,1H3,(H,15,16).
What are the key properties of 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid?
4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid is sourced from PubChem (CID 146222140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).