2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

C13H13N3O2 — CID 671328

IUPAC2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZVKKVDGNHFQSNX-UHFFFAOYSA-N
MW243.27 g/mol
LogP2.54
Rot. Bonds3

About 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid

2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid (PubChem CID 671328) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
PubChem CID671328
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid
SMILESCc1cc(C)nc(Nc2ccccc2C(=O)O)n1
InChIInChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16)
InChIKeyZVKKVDGNHFQSNX-UHFFFAOYSA-N
XLogP2.54
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-Amino-6-methyl-4-pyrimidinyl)amino]benzoic acid
CID 618348
Anthranilic acid, N-(2-anilino-4-pyrimidinyl)-
CID 55970
2-[(2-Butan-2-yloxypyrimidin-4-yl)amino]benzoic acid
CID 44427133
Anthranilic acid, N-(2-hydrazino-4-pyrimidinyl)-
CID 777798
Anthranilic acid, N-(6-(2-aminopyrimidinyl))-
CID 35750
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-{[2-(Cyclohexylmethoxy)pyrimidin-4-yl]amino}benzoic acid
CID 23647244
2-{[2-(Cyclohexylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647248
2-({2-[(2-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647254
2-({2-[(3-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647255
2-({2-[(4-Fluorophenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647256
2-({2-[(3-Methylphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 23647257

Frequently Asked Questions

What is the IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The IUPAC name of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid (CID 671328) is 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The canonical SMILES for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid is Cc1cc(C)nc(Nc2ccccc2C(=O)O)n1.
What is the InChIKey of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
The InChIKey is ZVKKVDGNHFQSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-8-7-9(2)15-13(14-8)16-11-6-4-3-5-10(11)12(17)18/h3-7H,1-2H3,(H,17,18)(H,14,15,16).
What are the key properties of 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid?
2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid has a molecular weight of 243.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,6-dimethylpyrimidin-2-yl)amino]benzoic acid is sourced from PubChem (CID 671328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).