Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate

C16H18ClN3O3SCAS 330785-81-4367.85 g/mol

Open in Covalent MOL file
OONSHNNOCl
Aryl halideEsterEtherSulfide

Properties

Molecular formula
C16H18ClN3O3S
Molar mass
367.85 g/mol
Exact mass
367.0757 Da
logP
3.07Crippen estimate
Polar surface area
76.6 Ų
H-bond donors / acceptors
1 / 6
Rotatable bonds
6

Hazards

Not classified as hazardous under GHS by 2 ECHA notifiers. Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number
330785-81-4
SMILES
CCOC(=O)c1cnc(SC)[nH]c1=NCc1ccc(OC)c(Cl)c1
InChIKey
WLOQDGSMJNYRRC-UHFFFAOYSA-N
InChI
InChI=1S/C16H18ClN3O3S/c1-4-23-15(21)11-9-19-16(24-3)20-14(11)18-8-10-5-6-13(22-2)12(17)7-10/h5-7,9H,4,8H2,1-3H3,(H,18,19,20)

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Names and synonyms

3 names
  • 5-Pyrimidinecarboxylic acid, 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-, ethyl ester
  • 4-(3-Chloro-4-methoxybenzylamino)-5-ethoxycarbonyl-2-methylthiopyrimidine
  • Ethyl 4-((3-chloro-4-methoxybenzyl)amino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

Work with Ethyl 4-[[(3-chloro-4-methoxyphenyl)methyl]amino]-2-(methylthio)-5-pyrimidinecarboxylate

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

4-Amino-2-methanethiopyrimidine-5-carboxylic acid ethyl ester776-53-449 % similar Avanafil330784-47-941 % similar Ethyl 4,6-dichloropyridine-3-carboxylate40296-46-641 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-041 % similar Ethyl 2-methoxybenzoate7335-26-439 % similar Ethyl 3-chloro-5-(trifluoromethyl)pyridine-2-carboxylate128073-16-538 % similar Ethyl o-chlorobenzoate7335-25-338 % similar Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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