2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-

HCID 84757

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 15018-56-1
Standard SMILES: Cc1[nH]c(=O)[nH]c(=O)c1Br
InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N
Molecular formula: C5H5BrN2O2
Average molar mass: 205.01 g/mol
Monoisotopic mass: 203.9534395

Names & identifiers

Preferred name: 2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-
IUPAC: 5-bromo-6-methyl-1H-pyrimidine-2,4-dione
English name: 5-Bromo-6-methyluracil
Molecular formula: C5H5BrN2O2
Molecular weight: 205.01

Names & synonyms

2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-RefChem:44267615018-56-15-bromo-6-methylpyrimidine-2,4-diol5-Bromo-6-methyluracil5-bromo-6-methyl-1H-pyrimidine-2,4-dione5-bromo-6-methylpyrimidine-2,4(1H,3H)-dioneMFCD000490455-bromo-6-methyl-2,4-pyrimidinediolUracil, 5-bromo-6-methyl-5-bromo-6-methyl-1,2,3,4-tetrahydropyrimidine-2,4-dione5-bromo-2-hydroxy-6-methyl-3,4-dihydropyrimidin-4-one

Show more names

NSC 53064TIMTEC-BB SBB0035045-Brom-6-methyluracil5-broMo-6-MethylpyriMidine

5-bromo-6-methyl-1,3-dihydropyrimidine-2,4-dione5-Bromo-6-methyl-2,4(1H,3H)-pyrimidinedioneNSC53064EINECS 239-103-2Uracil, 5-bromo-6-AI3-26570SCHEMBL2891489SCHEMBL22055454

Database identifiers

CAS: 15018-56-1
PubChem CID: 84757
DTXSID: DTXSID10164485
EC Number: 239-103-2
Nikkaji: J101.651B

Properties

Computed structural properties

XLogP: 0.3
Topological polar surface area: 58.2 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 234

Physicochemical properties

Melting point: 269 · 269-271 °C(lit.)
Density: 1.78 · 1.780±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Inert atmosphere,Room Temperature
pka: 7.83 · 7.83±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C5H5BrN2O2/c1-2-3(6)4(9)8-5(10)7-2/h1H3,(H2,7,8,9,10)
InChIKey: HEAXNUZNYDEXFG-UHFFFAOYSA-N
SMILES: C1(=O)NC(C)=C(Br)C(=O)N1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
WGK Germany: 3 · 3

Safety & regulation

Hazard information

Regulatory Information2,4(1H,3H)-Pyrimidinedione, 5-bromo-6-methyl-: Does not have an individual approval but may be used under an appropriate group standard