4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid

C₁₇H₁₄N₄O₂CAS 641569-94-0306.33 g/mol

Open in Covalent MOL file

Carboxylic acid Secondary amine

Properties

Molecular formula: C₁₇H₁₄N₄O₂
Molar mass: 306.33 g/mol
Exact mass: 306.1117 Da
logP: 3.29Crippen estimate
Polar surface area: 88.0 Å²
H-bond donors / acceptors: 2 / 5
Rotatable bonds: 4

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled50% of notifiers
H302 Harmful if swallowed25% of notifiers
H312 Harmful in contact with skin25% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

641569-94-0

SMILES

CC1=C(C=C(C=C1)C(=O)O)NC2=NC=CC(=N2)C3=CN=CC=C3

InChIKey

LDLZPHLSVKGFSC-UHFFFAOYSA-N

InChI

InChI=1S/C17H14N4O2/c1-11-4-5-12(16(22)23)9-15(11)21-17-19-8-6-14(20-17)13-3-2-7-18-10-13/h2-10H,1H3,(H,22,23)(H,19,20,21)

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Names and synonyms

1 names

4-Methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoic acid

Work with 4-Methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)benzoic acid

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

Methyl 4-methyl-3-[[4-(pyridin-3-yl)pyrimidin-2-yl]amino]benzoate917392-54-273 % similar Ethyl 4-methyl-3-[[4-(3-pyridinyl)-2-pyrimidinyl]amino]benzoate641569-97-369 % similar Imatinib amine152460-10-165 % similar 2-(2-Methyl-5-nitroanilino)-4-(3-pyridyl)pyrimidine152460-09-861 % similar 4-(Chloromethyl)-N-(4-methyl-3-((4-(3-pyridinyl)-2-pyrimidinyl)amino)phenyl)benzamide404844-11-761 % similar N-Desmethyl imatinib404844-02-657 % similar Imatinib152459-95-556 % similar Nilotinib641571-10-053 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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