1.0 2016-06-03 12:28:32 UTC 2026-03-31 16:55:44 UTC 4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester SmallMolecule 4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester is an organic compound with the formula C18H16N4O2 and an average molecular weight of 320.35 g/mol. 4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester belongs to the pyrimidines and pyrimidine derivatives, a subclass of diazines within the organic compounds. It is classified as an organoheterocyclic compound. This substance has been found in or released from drinking water and water supply sources, with oral exposure being the recorded route. C18H16N4O2 320.352 320.127325771 methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate 917392-54-2 COC(=O)C1=CC(NC2=NC=CC(=N2)C2=CN=CC=C2)=C(C)C=C1 InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22) BECBKQYLJDEVDN-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Diazines Pyrimidines and pyrimidine derivatives Pyridinylpyrimidines Amino acids and derivatives Aminobenzoic acids and derivatives Aminopyrimidines and derivatives Aniline and substituted anilines Azacyclic compounds Benzoic acid esters Benzoyl derivatives Heteroaromatic compounds Hydrocarbon derivatives Methyl esters Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Organopnictogen compounds Pyridines and derivatives Secondary amines Toluenes Amine Amino acid or derivatives Aminobenzoic acid or derivatives Aminopyrimidine Aniline or substituted anilines Aromatic heteromonocyclic compound Azacycle Benzenoid Benzoate ester Benzoic acid or derivatives Benzoyl Carboxylic acid derivative Carboxylic acid ester Heteroaromatic compound Hydrocarbon derivative Methyl ester Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Pyridine Pyridinylpyrimidine Secondary amine Toluene Aromatic heteromonocyclic compounds Detected and Not Quantified logp 2.60 ALOGPS logs -4.07 ALOGPS solubility 2.70e-02 g/l ALOGPS logp 3.5 ChemAxon pka_strongest_acidic 12.28 ChemAxon pka_strongest_basic 4.26 ChemAxon iupac methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate ChemAxon average_mass 320.352 ChemAxon mono_mass 320.127325771 ChemAxon smiles COC(=O)C1=CC(NC2=NC=CC(=N2)C2=CN=CC=C2)=C(C)C=C1 ChemAxon formula C18H16N4O2 ChemAxon inchi InChI=1S/C18H16N4O2/c1-12-5-6-13(17(23)24-2)10-16(12)22-18-20-9-7-15(21-18)14-4-3-8-19-11-14/h3-11H,1-2H3,(H,20,21,22) ChemAxon inchikey BECBKQYLJDEVDN-UHFFFAOYSA-N ChemAxon polar_surface_area 77 ChemAxon refractivity 90.83 ChemAxon polarizability 33.76 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f721f72ad38> 17748019 24609225