3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid

C13H12N2O4S — CID 106973520

IUPAC3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1cc(SC)ncn1
InChIInChI=1S/C13H12N2O4S/c1-18-9-5-3-4-8(13(16)17)12(9)19-10-6-11(20-2)15-7-14-10/h3-7H,1-2H3,(H,16,17)
InChIKeyKNEAVPAROUCWOW-UHFFFAOYSA-N
MW292.32 g/mol
LogP2.70
Rot. Bonds5

About 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid

3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid (PubChem CID 106973520) has the molecular formula C13H12N2O4S and a molecular weight of 292.32 g/mol. Its IUPAC name is 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
PubChem CID106973520
Molecular FormulaC13H12N2O4S
Molecular Weight292.32 g/mol
Exact Mass292.05
IUPAC Name3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1cc(SC)ncn1
InChIInChI=1S/C13H12N2O4S/c1-18-9-5-3-4-8(13(16)17)12(9)19-10-6-11(20-2)15-7-14-10/h3-7H,1-2H3,(H,16,17)
InChIKeyKNEAVPAROUCWOW-UHFFFAOYSA-N
XLogP2.70
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-methoxy-2-pyrazin-2-yloxybenzoic acid
CID 61395817
2-[(5-bromo-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395806
2-chloro-5-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid
CID 106973535
2-[2-(6-methylsulfanylpyrimidin-4-yl)oxyphenyl]acetic acid
CID 106973530
2-(6-methylsulfanylpyrimidin-4-yl)oxyphenol
CID 106973405
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-methoxy-2-thieno[2,3-d]pyrimidin-4-yloxybenzoic acid
CID 61395853
2-[(3-carbamoyl-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395782
6-(2,6-dimethoxyphenoxy)pyridine-2-carboxylic acid
CID 62255155
2-(2,3-dimethoxyphenoxy)pyridine-3-carboxylic acid
CID 46779210
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The IUPAC name of 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid (CID 106973520) is 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The canonical SMILES for 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid is COc1cccc(C(=O)O)c1Oc1cc(SC)ncn1.
What is the InChIKey of 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
The InChIKey is KNEAVPAROUCWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O4S/c1-18-9-5-3-4-8(13(16)17)12(9)19-10-6-11(20-2)15-7-14-10/h3-7H,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid?
3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid has a molecular weight of 292.32 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(6-methylsulfanylpyrimidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 106973520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).