Chloroethylaminouracil
Basic information
- CAS
520-09-2- Standard SMILES
Cc1[nH]c(=O)[nH]c(=O)c1N(CCCl)CCCl- InChIKey
SDTHIDMOBRXVOQ-UHFFFAOYSA-N- Molecular formula
- C9H13Cl2N3O2
- Average molar mass
- 266.12 g/mol
- Monoisotopic mass
- 265.0384821
Overview
structure
Names & identifiers
- Preferred name
- Chloroethylaminouracil
- IUPAC
- 5-[bis(2-chloroethyl)amino]-6-methyl-1H-pyrimidine-2,4-dione
- English name
- 2,6-Dihydroxy-4-methyl-5-[bis(2-chloroethyl)amino]pyrimidine
- Molecular formula
- C9H13Cl2N3O2
- Molecular weight
- 266.12
Names & synonyms
Chloroethylaminouracil4-Methyl-5-(bis(beta-chloroethyl)amino)uracil6-METHYLURACIL MUSTARDRefChem:135652Dopan520-09-2DopaneElderfield pyrimidine mustard5-(Bis(2-chloroethyl)amino)-6-methylpyrimidine-2,4(1H,3H)-dioneENT 506985-(Bis(2-chloroethyl)amino)-6-methyluracil5-[Bis(2-chloroethyl)amino]-6-methyluracil
Show more names
ENT-50698ChlorethylaminouracilChloroethylaminouracil DopanElderfield pyrimidine musturd5-DI(2-CHLOROETHYL)AMINO-6-METHYLURACIL5-[bis(2-chloroethyl)amino]-6-methyl-uracil
6-Methyl-5-(bis(2-chloroethyl)amino)uracil2,6-Dihydroxy-4-methyl-5-bis(2-chloroethyl)aminopyrimidineNSC-446291LY7UH1WUT6-Methyl-5-[bis(2-chloroethyl)amino]uracil2,4(1H,3H)-Pyrimidinedione, 5-(bis(2-chloroethyl)amino)-6-methyl-NSC-234365-[bis(2-chloroethyl)amino]-6-methylpyrimidine-2,4(1H,3H)-dione
Database identifiers
- CAS
520-09-2- PubChem CID
- 68216
- DTXSID
DTXSID50199958- UNII
- 1LY7UH1WUT
- Nikkaji
- J11.361A
Properties
Computed structural properties
- XLogP
- 0.9
- Topological polar surface area
- 61.4 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 325
Physicochemical properties
- Density
- 1.582 · 1.5820 (rough estimate)
- refractive index
- 1.61 · 1.6100 (estimate)
- FDA UNII
- 1 LY7UH1WUT · 1LY7UH1WUT
Chemistry & industry
Applications
UsesIn anticancer research: Louis, J. Chronic Dis. 15, 273-281 (March 1962).
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Compound notes
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