Basic information
- CAS
18588-57-3- Standard SMILES
CCc1nc(N)nc(N)c1-c1ccc(Cl)c(Cl)c1- InChIKey
PXLPCZJACKUXGP-UHFFFAOYSA-N- Molecular formula
- C12H12Cl2N4
- Average molar mass
- 283.15 g/mol
- Monoisotopic mass
- 282.0439018
Overview
Etoprine is a lipophilic, diaminopyrimidine folate antagonist with potential antineoplastic activity. Etoprine inhibits dihydrofolate reductase, resulting in decreased cellular folate metabolism. This may eventually result in a reduction of cellular growth and the induction of apoptosis. In addition, this agent inhibits histamine-N-methyltransferase, resulting in decreased histamine catabolism. Lipid-soluble etoprine is capable of crossing the blood-brain barrier.
Names & identifiers
- Preferred name
- Etoprine
- IUPAC
- 5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine
- English name
- Etoprine
- Molecular formula
- C12H12Cl2N4
- Molecular weight
- 283.161
Names & synonyms
ETOPRINEEthodichlorophen18588-57-3DDEP2,4-Diamino-5-(3,4-dichlorophenyl)-6-ethylpyrimidineNSC-3062406PGU9KGIAI3-25008DTXSID20171807NSC30622,4-Diamino-5-(3',4'-dichlorophenyl)-6-ethylpyrimidineRefChem:921338
Show more names
Aids006902Aids-00690224DIAMINO534DICHLOROPHENYL6ETHYLPYRIMIDINE5-(3,4-Dichlorophenyl)-6-ethyl-2,4-pyrimidinediamine
DTXCID9094298Etoprine [USAN]5-(3,4-dichlorophenyl)-6-ethylpyrimidine-2,4-diamine2,4-Pyrimidinediamine, 5-(3,4-dichlorophenyl)-6-ethyl-CHEMBL21799Etoprine (USAN)DDEP; Ethodichlorophen; NSC 3062NSC 3062
Database identifiers
- CAS
18588-57-3- PubChem CID
- 29142
- DTXSID
DTXSID20171807- ChEMBL
CHEMBL21799- UNII
- 406PGU9KGI
- Nikkaji
- J9.999F
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 77.8 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 2
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 279
Experimental & physicochemical properties
LogP3.19
Physicochemical properties
- FDA UNII
- 406 PGU9KGI · 406PGU9KGI
Chemistry & industry
Applications
UsesAntineoplastic.
Upstream & downstream products
Upstream raw materials
Suppliers1 total
Lanospharma Laboratories Co.,Ltd13440048448 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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