3-[methyl(pyrimidin-2-yl)amino]benzoic acid

C12H11N3O2 — CID 82512926

IUPAC3-[methyl(pyrimidin-2-yl)amino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)c1ncccn1
InChIInChI=1S/C12H11N3O2/c1-15(12-13-6-3-7-14-12)10-5-2-4-9(8-10)11(16)17/h2-8H,1H3,(H,16,17)
InChIKeyAICQOEKABRQFBX-UHFFFAOYSA-N
MW229.24 g/mol
LogP1.94
Rot. Bonds3

About 3-[methyl(pyrimidin-2-yl)amino]benzoic acid

3-[methyl(pyrimidin-2-yl)amino]benzoic acid (PubChem CID 82512926) has the molecular formula C12H11N3O2 and a molecular weight of 229.24 g/mol. Its IUPAC name is 3-[methyl(pyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[methyl(pyrimidin-2-yl)amino]benzoic acid
PubChem CID82512926
Molecular FormulaC12H11N3O2
Molecular Weight229.24 g/mol
Exact Mass229.09
IUPAC Name3-[methyl(pyrimidin-2-yl)amino]benzoic acid
SMILESCN(c1cccc(C(=O)O)c1)c1ncccn1
InChIInChI=1S/C12H11N3O2/c1-15(12-13-6-3-7-14-12)10-5-2-4-9(8-10)11(16)17/h2-8H,1H3,(H,16,17)
InChIKeyAICQOEKABRQFBX-UHFFFAOYSA-N
XLogP1.94
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.24
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(N,4-dimethylanilino)benzoic acid
CID 102822798
3-(4-chloro-N-methylanilino)benzoic acid
CID 117029301
3-(N,3,4-trimethylanilino)benzoic acid
CID 117029291
3-(2-chloro-N-methylanilino)benzoic acid
CID 117029299
3-[methyl(thiophen-2-yl)amino]benzoic acid
CID 117043052
3-[methyl(1H-pyrrol-3-yl)amino]benzoic acid
CID 117043065
3-[methyl(2-pyridin-2-ylethyl)amino]benzoic acid
CID 102822634
2-(N-methylanilino)pyridine-4-carboxylic acid
CID 22643369
4-(3-acetyl-N-methylanilino)benzoic acid
CID 117029329
benzoic acid;N-methyl-N-phenylaniline
CID 158055475
3-(dimethylamino)benzoic acid;1H-pyrrole
CID 174771753
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(pyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 3-[methyl(pyrimidin-2-yl)amino]benzoic acid (CID 82512926) is 3-[methyl(pyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 3-[methyl(pyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 3-[methyl(pyrimidin-2-yl)amino]benzoic acid is CN(c1cccc(C(=O)O)c1)c1ncccn1.
What is the InChIKey of 3-[methyl(pyrimidin-2-yl)amino]benzoic acid?
The InChIKey is AICQOEKABRQFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O2/c1-15(12-13-6-3-7-14-12)10-5-2-4-9(8-10)11(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-[methyl(pyrimidin-2-yl)amino]benzoic acid?
3-[methyl(pyrimidin-2-yl)amino]benzoic acid has a molecular weight of 229.24 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(pyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 82512926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).