Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

C₁₈H₁₆N₄O₂CAS 917392-54-2320.35 g/mol

Open in Covalent MOL file

Ester Secondary amine

Properties

Molecular formula: C₁₈H₁₆N₄O₂
Molar mass: 320.35 g/mol
Exact mass: 320.1273 Da
logP: 3.38Crippen estimate
Polar surface area: 77.0 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4

Hazards

H411 Toxic to aquatic life with long lasting effects100% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

917392-54-2

SMILES

COC(=O)c1ccc(C)c(Nc2nccc(-c3cccnc3)n2)c1

InChIKey

BECBKQYLJDEVDN-UHFFFAOYSA-N

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)

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Names and synonyms

2 names

Benzoic acid, 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]-, methyl ester
Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate

Work with Methyl 4-methyl-3-((4-(pyridin-3-yl)pyrimidin-2-yl)amino)benzoate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-378 % similar 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid641569-94-073 % similar Imatinib amine152460-10-163 % similar 2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine152460-09-859 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-759 % similar N-Desmethyl imatinib404844-02-655 % similar Imatinib152459-95-555 % similar 4-[(4-Methyl-4-oxidopiperazin-4-ium-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide571186-91-951 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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