2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid

C13H15FN2O5 — CID 139615001

IUPAC2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid
SMILESCOc1cc(OC)nc(OC2=CCCCC2(F)C(=O)O)n1
InChIInChI=1S/C13H15FN2O5/c1-19-9-7-10(20-2)16-12(15-9)21-8-5-3-4-6-13(8,14)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyMRBIMTRPDHKOCH-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.73
Rot. Bonds5

About 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid

2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid (PubChem CID 139615001) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid
PubChem CID139615001
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid
SMILESCOc1cc(OC)nc(OC2=CCCCC2(F)C(=O)O)n1
InChIInChI=1S/C13H15FN2O5/c1-19-9-7-10(20-2)16-12(15-9)21-8-5-3-4-6-13(8,14)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18)
InChIKeyMRBIMTRPDHKOCH-UHFFFAOYSA-N
XLogP1.73
TPSA90.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,6-dimethoxypyrimidin-2-yl)oxycyclopropane-1-carboxylic acid
CID 134095968
2-(4,6-dimethoxypyrimidin-2-yl)-1-fluoro-2-hydroxycyclopentane-1-carboxylic acid
CID 19783085
4-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 4615865
4-chloro-2-(4,6-dimethoxypyrimidin-2-yl)oxybenzoic acid
CID 15611931
3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid
CID 22401097
(4,6-dimethoxypyrimidin-2-yl) methyl carbonate
CID 67674533
1-(4,6-dimethoxypyrimidin-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977561
2-(4,6-dimethoxypyrimidin-2-yl)oxy-2-methylpropanoic acid
CID 134110352
3-(4,6-dimethoxypyrimidin-2-yl)oxy-2-hydroxybenzoic acid
CID 142634334
2-(4,6-dimethoxypyrimidin-2-yl)oxybenzenecarbothioic S-acid
CID 88600635
[3-(4,6-dimethoxypyrimidin-2-yl)oxyphenyl] acetate
CID 134120094
disodium;2,6-bis[(4,6-dimethoxypyrimidin-2-yl)oxy]benzoate;hydride
CID 173060137

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid?
The IUPAC name of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid (CID 139615001) is 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid.
What is the SMILES notation for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid?
The canonical SMILES for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid is COc1cc(OC)nc(OC2=CCCCC2(F)C(=O)O)n1.
What is the InChIKey of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid?
The InChIKey is MRBIMTRPDHKOCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-19-9-7-10(20-2)16-12(15-9)21-8-5-3-4-6-13(8,14)11(17)18/h5,7H,3-4,6H2,1-2H3,(H,17,18).
What are the key properties of 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid?
2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-dimethoxypyrimidin-2-yl)oxy-1-fluorocyclohex-2-ene-1-carboxylic acid is sourced from PubChem (CID 139615001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).