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1,3-Dimethylbarbituric acid
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Name

1,3-Dimethylbarbituric acid

 EINECS 212-211-7
CAS No. 769-42-6 Density 1.322 g/cm3
PSA 57.69000 LogP -0.69730
Solubility Soluble in water. Melting Point 121-123 °C(lit.)
Formula C6H8N2O3 Boiling Point 228.1 °C at 760 mmHg
Molecular Weight 156.141 Flash Point 95.3 °C
Transport Information N/A Appearance Yellow or brownish powder
Safety 26-36/39 Risk Codes 22-41
Molecular Structure Molecular Structure of 769-42-6 (1,3-Dimethylbarbituric acid) Hazard Symbols HarmfulXn
Synonyms

Barbituricacid, 1,3-dimethyl- (6CI,7CI,8CI);1,3-Dimethyl-1,3-diazacyclohexane-2,4,6-trione;6-Hydroxy-1,3-dimethyluracil;Dimethylbarbituric acid;N,N-Dimethylbarbituricacid;N,N'-Dimethyl-2,4,6-pyrimidinetrione;N,N'-Dimethylbarbituric acid;NSC61918;

Article Data 44

1,3-Dimethylbarbituric acid Synthetic route

56983-59-6

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

108-95-2

phenol

A

769-42-6

1,3-dimethylbarbituric acid

B

106-41-2

4-bromo-phenol

Conditions
ConditionsYield
at 100℃; for 48h;A 81%
B 91%
at 100℃; for 48h;A 81%
B n/a
4097-20-5

6-methoxy-1,3-dimethyluracil

769-42-6

1,3-dimethylbarbituric acid

Conditions
ConditionsYield
With hydrogenchloride In ethanol for 0.833333h; Heating;90%
96-31-1

N,N'-Dimethylurea

141-82-2

malonic acid

769-42-6

1,3-dimethylbarbituric acid

Conditions
ConditionsYield
In acetic anhydride85%
With acetic anhydride at 90℃; 1) 65 deg C, 30 min; 2) 90 deg C, 4 h;68%
With acetic anhydride
With water
3158-63-2

1,3-dimethylthiobarbituric acid

769-42-6

1,3-dimethylbarbituric acid

Conditions
ConditionsYield
With trans-3,5-dihydroperoxy-3,5-dimethyl-1,2-dioxolane; water; potassium hydroxide In acetonitrile at 20℃; for 0.25h;80%
77-78-1

dimethyl sulfate

C11H8N2O3(2-)*2Li(1+)

A

769-42-6

1,3-dimethylbarbituric acid

B

4097-20-5

6-methoxy-1,3-dimethyluracil

C

82922-17-6

N-methyl-N'-benzyl-barbituric acid

Conditions
ConditionsYield
In water at 10℃; Yields of byproduct given;A n/a
B n/a
C 77%
77-78-1

dimethyl sulfate

C5H4N2O3(2-)*2Li(1+)

769-42-6

1,3-dimethylbarbituric acid

Conditions
ConditionsYield
In water at 10℃;76%
74-89-5

methylamine

30914-82-0

3-methyl-6-chloro-3,4-dihydro-2H-1,3-oxazine-2,4-dione

769-42-6

1,3-dimethylbarbituric acid

Conditions
ConditionsYield
In tetrahydrofuran at 0 - 5℃; for 0.25h;74%
With acetic acid In tetrahydrofuran; water for 0.25h;45%
With acetic acid In tetrahydrofuran; water for 0.25h; Mechanism;45%
1063626-88-9

1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione

1575-37-7

4-Bromo-benzene-1,2-diamine

A

769-42-6

1,3-dimethylbarbituric acid

B

898825-98-4

6-bromo-2-phenyl-quinoxaline

Conditions
ConditionsYield
In methanol for 1h; Heating;A n/a
B 68%
1063626-88-9

1,3-dimethyl-5-(2-oxo-2-phenylethylidene)-pyrimidine-2,4,6(1H,3H,5H)-trione

95-54-5

1,2-diamino-benzene

A

769-42-6

1,3-dimethylbarbituric acid

B

5021-43-2

2-phenylquinoxaline

Conditions
ConditionsYield
In methanol for 1h; Heating;A n/a
B 64%
6972-27-6

1,3-Dimethyl-6-chlorouracil

A

769-42-6

1,3-dimethylbarbituric acid

5-chloro-9,11-diazapentacyclo[6.4.0.01,3.02,6.04,8]dodecane-10,12-dione

Conditions
ConditionsYield
With trifluoroacetic acid In benzene at -25℃; for 3h; Irradiation;A 50%
B 7.5%

1,3-Dimethylbarbituric acid Specification

The IUPAC name of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl- is 1,3-dimethyl-1,3-diazinane-2,4,6-trione. With the CAS registry number 769-42-6, it is also named as Barbituric acid, 1,3-dimethyl-. The product's other registry numbers are 213833-88-6; 342615-73-0; 41949-07-9; 863970-57-4; 936361-69-2; 952003-94-0; 959586-34-6. Besides, it is yellow or brownish powder, which should be stored in tightly sealed container in a cool, dry place. In addition, its molecular formula is C6H8N2O3 and molecular weight is 156.14.

The other characteristics of this product can be summarized as: (1)EINECS: 212-211-7; (2)ACD/LogP: -2.21; (3)# of Rule of 5 Violations: 0; (4)ACD/LogD (pH 5.5): -2.27; (5)ACD/LogD (pH 7.4): -3.28; (6)ACD/BCF (pH 5.5): 1; (7)ACD/BCF (pH 7.4): 1; (8)ACD/KOC (pH 5.5): 1.31; (9)ACD/KOC (pH 7.4): 1; (10)#H bond acceptors: 5; (11)#H bond donors: 0; (12)#Freely Rotating Bonds: 0; (13)Polar Surface Area: 57.69 Å2; (14)Index of Refraction: 1.511; (15)Molar Refractivity: 35.38 cm3; (16)Molar Volume: 118 cm3; (17)Polarizability: 14.02×10-24cm3; (18)Surface Tension: 46.8 dyne/cm; (19)Density: 1.322 g/cm3; (20)Flash Point: 95.3 °C; (21)Melting point: 121-123 °C; (22)Enthalpy of Vaporization: 46.47 kJ/mol; (23)Boiling Point: 228.1 °C at 760 mmHg; (24)Vapour Pressure: 0.0746 mmHg at 25 °C.

Preparation of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl-: this chemical can be prepared by 1,3-Dimethyl-urea and Malonic acid.



The reaction needs Acetic acid anhydride.

Uses of 2,4,6(1H,3H,5H)-Pyrimidinetrione,1,3-dimethyl-: it can react with Furfural to get 5-Furfurylidene-1,3-dimethyl-barbituric acid.



This reaction needs Ethanol by heating for 1 hour. The yield is 94 %.

When you are using this chemical, please be cautious about it as the following: it is harmful if swallowed and risk of serious damage to the eyes. You should wear suitable protective clothing and eye / face protection.Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES: O=C1N(C(=O)CC(=O)N1C)C
(2)InChI: InChI=1/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
(3)InChIKey: VVSASNKOFCZVES-UHFFFAOYAT
(4)Std. InChI: InChI=1S/C6H8N2O3/c1-7-4(9)3-5(10)8(2)6(7)11/h3H2,1-2H3
(5)Std. InChIKey: VVSASNKOFCZVES-UHFFFAOYSA-N

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