4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid

C13H12N2O3 — CID 62960017

IUPAC4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1ccnc(Oc2cc(C(=O)O)ccc2C)n1
InChIInChI=1S/C13H12N2O3/c1-8-3-4-10(12(16)17)7-11(8)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyNNAJJWNBLVTAOV-UHFFFAOYSA-N
MW244.25 g/mol
LogP2.58
Rot. Bonds3

About 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid

4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid (PubChem CID 62960017) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
PubChem CID62960017
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Name4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
SMILESCc1ccnc(Oc2cc(C(=O)O)ccc2C)n1
InChIInChI=1S/C13H12N2O3/c1-8-3-4-10(12(16)17)7-11(8)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17)
InChIKeyNNAJJWNBLVTAOV-UHFFFAOYSA-N
XLogP2.58
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-3-(4-methylpyrimidin-2-yl)oxybenzoic acid
CID 114103616
3-(5-fluoropyrimidin-2-yl)oxy-4-methylbenzoic acid
CID 113432161
4-methyl-3-(3-methylpyrazin-2-yl)oxybenzoic acid
CID 83063808
3-(4,6-dimethylpyrimidin-2-yl)oxy-4-methoxybenzoic acid
CID 79732948
4-methyl-3-pyridin-2-yloxybenzoic acid
CID 55031137
2-(5-fluoro-2-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107555050
3-(2-tert-butylphenoxy)-4-methylbenzoic acid
CID 105405734
4-methyl-3-thieno[3,2-c]pyridin-4-yloxybenzoic acid
CID 61396222
3-(4-chloro-2,6-dimethylphenoxy)-4-methylbenzoic acid
CID 105405731
4-methyl-3-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-4-pyridinyl]oxy]benzoic acid;hydrochloride
CID 86634756
3-(6-chloropyridazin-3-yl)oxy-4-methylbenzoic acid
CID 61396298
4-(4-methylpyrimidin-2-yl)benzoic acid
CID 105467466

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The IUPAC name of 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid (CID 62960017) is 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid.
What is the SMILES notation for 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The canonical SMILES for 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid is Cc1ccnc(Oc2cc(C(=O)O)ccc2C)n1.
What is the InChIKey of 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
The InChIKey is NNAJJWNBLVTAOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-8-3-4-10(12(16)17)7-11(8)18-13-14-6-5-9(2)15-13/h3-7H,1-2H3,(H,16,17).
What are the key properties of 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid?
4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid has a molecular weight of 244.25 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(4-methylpyrimidin-2-yl)oxybenzoic acid is sourced from PubChem (CID 62960017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).