1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione

HCID 75722CAS 2565-47-1

Substructure search Find similar structures

Basic information

Standard SMILES: CN1C(=O)CC(=O)NC1=O
InChIKey: DCGGMHIZEAHUJL-UHFFFAOYSA-N
Molecular formula: C5H6N2O3
Average molar mass: 142.11 g/mol
Monoisotopic mass: 142.03784205

Names & identifiers

Preferred name: 1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione
IUPAC: 1-methyl-1,3-diazinane-2,4,6-trione
English name: N-Methylbarbituric acid
Molecular formula: C5H6N2O3
Molecular weight: 142.11

Names & synonyms

2565-47-11-Methyl barbituric acid1-Methyl-2,4,6(1H,3H,5H)-pyrimidinetrione23M53AD2J7NSC-81440DTXSID70180348RefChem:433627DTXCID80102839219-894-0n-methylbarbituric acid1-Methylpyrimidine-2,4,6(1H,3H,5H)-trione1-Methylbarbituric acid

Show more names

N-Methylbarituric Acidalogliptina impurity 5alogliptin impurities2N-Methylbarituric Acid 1alogliptin impurities149

1-methyl-1,3-diazinane-2,4,6-trioneMFCD001279152,4,6(1H,3H,5H)-Pyrimidinetrione, 1-methyl-3-Methylbarbituric acidTrelagliptin Impurity 401-methyl-1,3,5-trihydropyrimidine-2,4,6-trioneAlogliptin-17N-Methylbarbiturate

Database identifiers

CAS: 2565-47-1
PubChem CID: 75722
DTXSID: DTXSID70180348
UNII: 23M53AD2J7
EC Number: 219-894-0
Nikkaji: J137.962C

Properties

Computed structural properties

XLogP: -0.8
Topological polar surface area: 66.5 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 10
Formal charge: 0
Complexity: 211

Physicochemical properties

Melting point: 132 °C · 132 °C
Density: 1.379 · 1.379±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Sparingly), Methanol (Slightly)
form: Solid
pka: 1 · pK1:4.35(+1) (25°C)
color: White to Off-White
InChI: InChI=1S/C5H6N2O3/c1-7-4(9)2-3(8)6-5(7)10/h2H2,1H3,(H,6,8,10)
InChIKey: DCGGMHIZEAHUJL-UHFFFAOYSA-N
SMILES: C1(=O)N(C)C(=O)CC(=O)N1
FDA UNII: 23 M53AD2J7 · 23M53AD2J7
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2933599590 · 2933599590

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 2933599590
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P305+P351+P338

Chemistry & industry

Applications

Uses1-Methylbarbituric Acid is an impurity of Trelagliptin. Trelagliptin (Zafatek) is a pharmaceutical drug used for the treatment of type 2 diabetes.