2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid

C13H12N2O4 — CID 114048962

IUPAC2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid
SMILESCOc1ccnc(Oc2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4/c1-8-4-3-5-9(12(16)17)11(8)19-13-14-7-6-10(15-13)18-2/h3-7H,1-2H3,(H,16,17)
InChIKeyLBVFYCPMBNHHBV-UHFFFAOYSA-N
MW260.25 g/mol
LogP2.28
Rot. Bonds4

About 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid

2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid (PubChem CID 114048962) has the molecular formula C13H12N2O4 and a molecular weight of 260.25 g/mol. Its IUPAC name is 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid
PubChem CID114048962
Molecular FormulaC13H12N2O4
Molecular Weight260.25 g/mol
Exact Mass260.08
IUPAC Name2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid
SMILESCOc1ccnc(Oc2c(C)cccc2C(=O)O)n1
InChIInChI=1S/C13H12N2O4/c1-8-4-3-5-9(12(16)17)11(8)19-13-14-7-6-10(15-13)18-2/h3-7H,1-2H3,(H,16,17)
InChIKeyLBVFYCPMBNHHBV-UHFFFAOYSA-N
XLogP2.28
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.25
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

carbonic acid;2-methoxy-3-methylbenzoic acid
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2-(4-acetylphenoxy)-3-methylbenzoic acid
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4-methoxy-2-(2-methylpyrimidin-4-yl)oxybenzoic acid
CID 62770062
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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid?
The IUPAC name of 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid (CID 114048962) is 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid.
What is the SMILES notation for 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid?
The canonical SMILES for 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid is COc1ccnc(Oc2c(C)cccc2C(=O)O)n1.
What is the InChIKey of 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid?
The InChIKey is LBVFYCPMBNHHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4/c1-8-4-3-5-9(12(16)17)11(8)19-13-14-7-6-10(15-13)18-2/h3-7H,1-2H3,(H,16,17).
What are the key properties of 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid?
2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid has a molecular weight of 260.25 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxypyrimidin-2-yl)oxy-3-methylbenzoic acid is sourced from PubChem (CID 114048962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).