4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester (CED0174736)

Record Information

Version

1.0

Creation Date

2016-06-03 12:28:32 UTC

Update Date

2026-03-31 16:55:44 UTC

Accession Number

CHEM044681

Identification

Common Name

4-Methyl-3-(4-pyridin-3-yl-pyrimidin-2-ylamino)-benzoic acid methyl ester

Class

Small Molecule

Description

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.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₁₆N₄O₂

Average Molecular Mass

320.352 g/mol

Monoisotopic Mass

320.127 g/mol

CAS Registry Number

917392-54-2

IUPAC Name

methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate

Traditional Name

methyl 4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}benzoate

SMILES

COC(=O)C1=CC(NC2=NC=CC(=N2)C2=CN=CC=C2)=C(C)C=C1

InChI Identifier

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)

InChI Key

BECBKQYLJDEVDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyridinylpyrimidines

Alternative Parents

Substituents

Pyridinylpyrimidine
Aminobenzoic acid or derivatives
Benzoate ester
Benzoic acid or derivatives
Benzoyl
Aniline or substituted anilines
Aminopyrimidine
Toluene
Monocyclic benzene moiety
Pyridine
Benzenoid
Heteroaromatic compound
Methyl ester
Amino acid or derivatives
Carboxylic acid ester
Secondary amine
Azacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.027 g/L	ALOGPS
logP	2.6	ALOGPS
logP	3.5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	12.28	ChemAxon
pKa (Strongest Basic)	4.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.83 m³·mol⁻¹	ChemAxon
Polarizability	33.76 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0049000000-bf2afcca56bebae7715a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dr-0496000000-101e46e4ca0e4d898d35	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-06z9-2950000000-201c5045ab06d3b0dc89	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0019000000-463f3f8b27ba41c82a84	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-2369000000-9d7106385ea1c488bf4d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004l-3920000000-4bdd7208c12926d5ec44	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
2690.0	Log mg/kg	[1500:4800]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
115	Drinking water	Drinking water & water supply	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Tyrosine-protein kinase ABL1	P00519	Humans	Predicted (SEA)	18.2946
Click to view 3D structure	Platelet-derived growth factor receptor beta	P09619	Humans	Predicted (SEA)	15.3363
Click to view 3D structure	Platelet-derived growth factor receptor alpha	P16234	Humans	Predicted (SEA)	13.6236
Click to view 3D structure	Mast/stem cell growth factor receptor Kit	P10721	Humans	Predicted (SEA)	25.0674
Click to view 3D structure	Breakpoint cluster region protein	P11274	Humans	Predicted (SEA)	0.700643
Click to view 3D structure	Discoidin domain-containing receptor 2	Q16832	Humans	Predicted (SEA)	4.04816
Click to view 3D structure	Receptor-type tyrosine-protein kinase FLT3	P36888	Humans	Predicted (SEA)	59.0876
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	74.2682
Click to view 3D structure	Tyrosine-protein kinase Lyn	P07948	Humans	Predicted (SEA)	35.5771
Click to view 3D structure	Tyrosine-protein kinase Lck	P06239	Humans	Predicted (SEA)	63.525
Click to view 3D structure	Mitogen-activated protein kinase 14	Q16539	Humans	Predicted (SEA)	36.4334
Click to view 3D structure	Mitogen-activated protein kinase 8	P45983	Humans	Predicted (SEA)	31.8403
Click to view 3D structure	Epithelial discoidin domain-containing receptor 1	Q08345	Humans	Predicted (SEA)	10.0426
Click to view 3D structure	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit gamma isoform	P48736	Humans	Predicted (SEA)	26.6244
Click to view 3D structure	Serine/threonine-protein kinase B-raf	P15056	Humans	Predicted (SEA)	22.9655
Click to view 3D structure	Calcium/calmodulin-dependent protein kinase kinase 2	Q96RR4	Humans	Predicted (SEA)	8.25202
Click to view 3D structure	Tyrosine-protein kinase SYK	P43405	Humans	Predicted (SEA)	42.8949
Click to view 3D structure	Vascular endothelial growth factor receptor 2	P35968	Humans	Predicted (SEA)	129.775
Click to view 3D structure	Interleukin-1 receptor-associated kinase 1	P51617	Humans	Predicted (SEA)	26.7023
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase receptor Ret	P07949	Humans	Predicted (SEA)	72.5555
Click to view 3D structure	Receptor-interacting serine/threonine-protein kinase 2	O43353	Humans	Predicted (SEA)	25.1453
Click to view 3D structure	Glycogen synthase kinase-3 beta	P49841	Humans	Predicted (SEA)	70.4535
Click to view 3D structure	Mitogen-activated protein kinase 9	P45984	Humans	Predicted (SEA)	45.3861
Click to view 3D structure	Mitogen-activated protein kinase 10	P53779	Humans	Predicted (SEA)	13.3901
Click to view 3D structure	Interleukin-1 receptor-associated kinase 4	Q9NWZ3	Humans	Predicted (SEA)	41.6493