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

C₄H₅N₃O₃CAS 118-78-5143.10 g/mol

Open in Covalent MOL file

Amide Lactam Primary amine Urea

Properties

Molecular formula: C₄H₅N₃O₃
Molar mass: 143.10 g/mol
Exact mass: 143.0331 Da
Melting point: above 400 °C
logP: -2.32Crippen estimate
Polar surface area: 101.3 Å²
H-bond donors / acceptors: 3 / 4
Rotatable bonds: 0

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation97.5% of notifiers

Aggregated from 40 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

118-78-5

SMILES

C1(C(=O)NC(=O)NC1=O)N

InChIKey

PSQZLWHRJMYZHD-UHFFFAOYSA-N

InChI

InChI=1S/C4H5N3O3/c5-1-2(8)6-4(10)7-3(1)9/h1H,5H2,(H2,6,7,8,9,10)

Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.50 (br s, 2H), 5.07 (s, 1H), 1.20 (br s, 2H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 170.6, 158.6, 57.1.

[M + H]+

[M + H]+ Calcd for C4H6N3O3 144.0404

[M + Na]+

[M + Na]+ Calcd for C4H5N3NaO3 166.0223

[M − H]−

[M − H]− Calcd for C4H4N3O3 142.0258

Elemental analysis

Anal. Calcd for C4H5N3O3: C, 33.57; H, 3.52; N, 29.36.

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

13 names · show all

2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-amino-
Barbituric acid, 5-amino-
Uramil
2,4,6-Pyrimidinetriol, 5-amino-
5-Aminobarbituric acid
Dialuramide
5-Amino-2,4,6-pyrimidinetriol
Murexan
5-Amino-2,4,6-trihydroxypyrimidine
5-Amino-6-hydroxy-2,4(1H,3H)-pyrimidinedione
Aminobarbituric acid
NSC 264287
NSC 3971

Reactions

Uramilproduct

Work with 5-Amino-2,4,6(1H,3H,5H)-pyrimidinetrione

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

5-Nitrobarbituric acid480-68-243 % similar 5-Methylhydantoin616-03-541 % similar Allantoin97-59-640 % similar 5-Isopropylhydantoin16935-34-538 % similar 5-Ethylhydantoin15414-82-137 % similar Dihydrothymine696-04-837 % similar Parabanic acid120-89-836 % similar Murexide3051-09-036 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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