5,6-Dimethyluracil

HCID 96031CAS 26305-13-5

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Basic information

Standard SMILES: Cc1[nH]c(=O)[nH]c(=O)c1C
InChIKey: PZVLJGKJIMBYNP-UHFFFAOYSA-N
Molecular formula: C6H8N2O2
Average molar mass: 140.14 g/mol
Monoisotopic mass: 140.0585775

Names & identifiers

Preferred name: 5,6-Dimethyluracil
IUPAC: 5,6-dimethyl-1H-pyrimidine-2,4-dione
English name: 5,6-Dimethyluracil
Molecular formula: C6H8N2O2
Molecular weight: 140.14

Names & synonyms

2,4-Dihydroxy-5,6-dimethylpyrimidine26305-13-55,6-Dimethyluracil5,6-Dimethyl-2,4(1H,3H)-pyrimidinedione6-Methylthymine2,4(1H,3H)-Pyrimidinedione, 5,6-dimethyl-UNII-2SHU0QC17FEINECS 247-601-62SHU0QC17FNSC 1639034,5-DimethyluracilNSC-49017

Show more names

5,6-Dimethylpyrimidine-2,4(1H,3H)-dioneNSC 49017Dimethyluracil5,6-dimethyl-uraci5,6-Dimethyluracil >diMethylpyriMidine-2,4-diol5,6-DIMETHYL-2,4-PYRIMIDINEDIOL

NSC-163903DTXSID60180918RefChem:101212DTXCID001034092,4(1H,3H)-PYRIMIDINEDIONE, 5,6-DIMETHYL-(9CI)PZVLJGKJIMBYNP-UHFFFAOYSA-N5,6-dimethylpyrimidine-2,4-diol5,6-dimethyl-1H-pyrimidine-2,4-dione

Database identifiers

CAS: 26305-13-5
PubChem CID: 96031
DTXSID: DTXSID60180918
ChEMBL: CHEMBL1650610
UNII: 2SHU0QC17F
EC Number: 247-601-6
Nikkaji: J96.652E

Properties

Computed structural properties

XLogP: -0.2
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: 230

Physicochemical properties

Melting point: 297 · 297-300 °C (dec.)(lit.)
Boiling point: 256.63 °C · 256.63°C (rough estimate)
Density: 1.16 · 1.160
refractive index: 1.5065 · 1.5065 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: almost transparency in hot Water
form: powder to crystal
pka: 10.01 · 10.01±0.10(Predicted)
color: White to Almost white
InChI: 1S/C6H8N2O2/c1-3-4(2)7-6(10)8-5(3)9/h1-2H3,(H2,7,8,9,10)
InChIKey: PZVLJGKJIMBYNP-UHFFFAOYSA-N
SMILES: CC1=C(C)C(=O)NC(=O)N1
CAS DataBase Reference: 26305 · 26305-13-5(CAS DataBase Reference)
FDA UNII: 2 SHU0QC17F · 2SHU0QC17F
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H332-H335
Precautionary statements: 261 · P261-P280-P305+P351+P338
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
RTECS: 9750000 · YQ9750000
HS Code: 2933.59 · 2933.59.9500
Storage Class: 13 · 13 - Non Combustible Solids
Toxicity: 50 · mouse,LD50,intraperitoneal,140mg/kg (140mg/kg),BEHAVIORAL: ANTIPSYCHOTIC,Chemical and Pharmaceutical Bulletin. Vol. 6, Pg. 490, 1958.

Safety & regulation

Hazard information

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

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
rtecs: YQ9750000
hs_code: 2933.59.9500
Toxicity: mouse,LD50,intraperitoneal,140mg/kg (140mg/kg),BEHAVIORAL: ANTIPSYCHOTIC,Chemical and Pharmaceutical Bulletin. Vol. 6, Pg. 490, 1958.
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25
Storage Class: 13 - Non Combustible Solids
Hazard statements: H302-H315-H319-H332-H335
Precautionary statements: P261-P280-P305+P351+P338

Chemistry & industry

Applications

Uses2,4-Dihydroxy-5,6-dimethylpyrimidine was used in the synthesis of mono and polyatomic titanium derivatives. It was used as staring reagent in the synthesis of 2-(4-fluorobenzoyl) substituted pyrimidine derivatives.