3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid

C12H12N2O6 — CID 22401097

IUPAC3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid
SMILESCOc1cc(OC)nc(Oc2cc(C)oc2C(=O)O)n1
InChIInChI=1S/C12H12N2O6/c1-6-4-7(10(19-6)11(15)16)20-12-13-8(17-2)5-9(14-12)18-3/h4-5H,1-3H3,(H,15,16)
InChIKeyDZWDNUUKVIRPAG-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.89
Rot. Bonds5

About 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid

3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid (PubChem CID 22401097) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid.

Molecular Properties

Compound Name3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid
PubChem CID22401097
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid
SMILESCOc1cc(OC)nc(Oc2cc(C)oc2C(=O)O)n1
InChIInChI=1S/C12H12N2O6/c1-6-4-7(10(19-6)11(15)16)20-12-13-8(17-2)5-9(14-12)18-3/h4-5H,1-3H3,(H,15,16)
InChIKeyDZWDNUUKVIRPAG-UHFFFAOYSA-N
XLogP1.89
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid?
The IUPAC name of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid (CID 22401097) is 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid.
What is the SMILES notation for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid?
The canonical SMILES for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid is COc1cc(OC)nc(Oc2cc(C)oc2C(=O)O)n1.
What is the InChIKey of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid?
The InChIKey is DZWDNUUKVIRPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-6-4-7(10(19-6)11(15)16)20-12-13-8(17-2)5-9(14-12)18-3/h4-5H,1-3H3,(H,15,16).
What are the key properties of 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid?
3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid has a molecular weight of 280.24 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-dimethoxypyrimidin-2-yl)oxy-5-methylfuran-2-carboxylic acid is sourced from PubChem (CID 22401097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).