Ethyl 4-amino-2-(ethylthio)-5-pyrimidinecarboxylate

C₉H₁₃N₃O₂SCAS 778-97-2227.28 g/mol

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Ester Primary amine Sulfide

Properties

Molecular formula: C₉H₁₃N₃O₂S
Molar mass: 227.28 g/mol
Exact mass: 227.0728 Da
logP: 1.35Crippen estimate
Polar surface area: 78.1 Å²
H-bond donors / acceptors: 1 / 6
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

778-97-2

SMILES

CCOC(=O)C1=CN=C(N=C1N)SCC

InChIKey

ODFLPYCOQXPONS-UHFFFAOYSA-N

InChI

InChI=1S/C9H13N3O2S/c1-3-14-8(13)6-5-11-9(15-4-2)12-7(6)10/h5H,3-4H2,1-2H3,(H2,10,11,12)

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Names and synonyms

1 names

4-Amino-2-(ethylthio)-5-pyrimidinecarboxylic acid ethyl ester

Work with Ethyl 4-amino-2-(ethylthio)-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

Ethyl 4-hydroxy-2-(methylsulfanyl)-5-pyrimidinecarboxylate53554-29-354 % similar Ethyl 2-aminopyridine-3-carboxylate13362-26-053 % similar Ethyl 1,2,3,4-tetrahydro-2,4-dioxo-5-pyrimidinecarboxylate28485-17-852 % similar Ethyl-2-methylthio-4-methyl-5-pyrimidine carboxylate7234-25-552 % similar 4-Chloro-2-(methylthio)pyrimidine-5-carboxylic acid ethyl ester5909-24-051 % similar Ethyl 1,2,3,4-tetrahydro-4-oxo-2-thioxo-5-pyrimidinecarboxylate38026-46-947 % similar Ethyl 3-aminoisonicotinate14208-83-447 % similar Ethyl 2,4-dichloro-5-pyrimidinecarboxylate51940-64-847 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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