1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid

C12H16N2O3 — CID 84798125

IUPAC1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1cnc(C2(C(=O)O)CCCCC2)nc1
InChIInChI=1S/C12H16N2O3/c1-17-9-7-13-10(14-8-9)12(11(15)16)5-3-2-4-6-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyAJOFTNMZGBDMKL-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.77
Rot. Bonds3

About 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid

1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid (PubChem CID 84798125) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
PubChem CID84798125
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid
SMILESCOc1cnc(C2(C(=O)O)CCCCC2)nc1
InChIInChI=1S/C12H16N2O3/c1-17-9-7-13-10(14-8-9)12(11(15)16)5-3-2-4-6-12/h7-8H,2-6H2,1H3,(H,15,16)
InChIKeyAJOFTNMZGBDMKL-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methylcyclohexyl)pyrimidin-5-yl] 4-methylcyclohexane-1-carboxylate
CID 21359951
2-Methylpyrimidin-5-yl 1-cyclohexylcyclohexane1-carboxylate hydrochloride
CID 22155879
2-Methylpyrimidin-5-yl 1-cyclohexylcyclohexane-1-carboxylate
CID 22155880
2-Ethylhexyl 11-(2-methylpyrimidin-5-yl)oxyundecanoate
CID 57558714
(2-Octylpyrimidin-5-yl) 4-heptylcyclohexane-1-carboxylate
CID 66584671
Pyrimidin-5-yl 1-carbamoylcyclohexane-1-carboxylate
CID 69503292
(5-Methoxypyrimidin-2-yl) 4-pentanoylcyclohexane-1-carboxylate
CID 70443954
(2-Octylpyrimidin-5-yl) cyclohexanecarboxylate
CID 129014493
(2-Methylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
CID 129014494
4-(2-Methylpyrimidin-5-yl)oxycyclohexane-1-carboxylic acid
CID 146222140
(2-Nonan-2-ylpyrimidin-5-yl) 4-methylcyclohexane-1-carboxylate
CID 163857273
5,5-Dimethylhexanoic acid;5-methoxypyrimidin-2-amine
CID 172309255

Frequently Asked Questions

What is the IUPAC name of 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid (CID 84798125) is 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid is COc1cnc(C2(C(=O)O)CCCCC2)nc1.
What is the InChIKey of 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
The InChIKey is AJOFTNMZGBDMKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-17-9-7-13-10(14-8-9)12(11(15)16)5-3-2-4-6-12/h7-8H,2-6H2,1H3,(H,15,16).
What are the key properties of 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid?
1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid has a molecular weight of 236.27 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methoxypyrimidin-2-yl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 84798125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).