Ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate

HCID 295697CAS 76360-82-2
Substructure searchFind similar structures

Basic information

Standard SMILES
CCOC(=O)c1cnc(SC)nc1NC
InChIKey
VDDZMXQAZJMGPK-UHFFFAOYSA-N
Molecular formula
C9H13N3O2S
Average molar mass
227.29 g/mol
Monoisotopic mass
227.07284766

Names & identifiers

Preferred name
Ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylate
IUPAC
ethyl 4-(methylamino)-2-methylsulfanylpyrimidine-5-carboxylate
English name
ETHYL 4-(METHYLAMINO)-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE
Molecular formula
C9H13N3O2S
Molecular weight
227.28

Names & synonyms

76360-82-2ethyl 4-(methylamino)-2-(methylsulfanyl)pyrimidine-5-carboxylateDTXSID50304287RefChem:1084920DTXCID20255419ethyl 4-(methylamino)-2-(methylthio)pyrimidine-5-carboxylateETHYL 4-(METHYLAMINO)-2-(METHYLSULFANYL)-5-PYRIMIDINECARBOXYLATE4-(Methylamino)-2-(methylthio)pyrimidine-5-carboxylic Acid Ethyl EsterMFCD00476788ethyl 4-(methylamino)-2-methylsulfanylpyrimidine-5-carboxylateEthyl 4-(methylamino)-2-(methylthio)-pyrimidine-5-carboxylate4-Methylamino-2-methylsulfanyl-pyrimidine-5-carboxylic acid ethyl ester
Show more names
NSC 165300-2-(methylsulfanyl)Ethyl 4-(methylamino)-5-pyrimidinecarboxylateethyl 2-(Methylthio)-4-(MethylaMino)-pyriMidine-5-carboxylate2-(Methylthio)-4-(MethylaMino)-pyriMidine-5-carboxylic acid e
VDDZMXQAZJMGPK-UHFFFAOYSA-NNSC165300SCHEMBL1521842SCHEMBL295457714-Methylamino-2-methylthiopyrimidine-5-carboxylic Acid Ethyl EsterAKOS0005547077N-512SCS-W000293

Database identifiers

CAS
76360-82-2
PubChem CID
295697
DTXSID
DTXSID50304287

Properties

Computed structural properties

XLogP
2.1
Topological polar surface area
89.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
6
Rotatable bonds
5
Heavy atoms
15

Physicochemical properties

Melting point
91 · 91-93 °C
Boiling point
368.9 · 368.9±22.0 °C(Predicted)
Density
1.24 · 1.24±0.1 g/cm3(Predicted)
storage temp.
Keep in dark place,Inert atmosphere,Room temperature
solubility
Chloroform, Dichloromethane, DMSO, Ethyl Acetate, Methanol
pka
3.11 · 3.11±0.10(Predicted)

Safety & regulation

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H319
Precautionary statements
P305+P351+P338

Chemistry & industry

Applications

UsesAn intermediate in the preparation of antitumor agents, antiinflammatory agents and tyrosine kinase inhibitors

Upstream & downstream products

Suppliers50 total

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
天津英伦科技有限公司010-010-1234567 17526513758 · [email protected]

Related reactions

31 records
New reaction record

Linked notes

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