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CAS No.: | 698-29-3 |
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Name: | 4-AMINO-2-METHYLPYRIMIDINE-5-CARBONITRILE |
Article Data: | 49 |
Molecular Structure: | |
Formula: | C6H6N4 |
Molecular Weight: | 134.14 |
Synonyms: | 2-Methyl-4-amino-5-cyanopyrimidine;4-Amino-5-cyano-2-methylpyrimidine;5-Cyano-4-amino-2-methylpyrimidine;NSC459;Pynitrile;4-Amino-2-methylpyrimidine-5-carbonitrile; |
EINECS: | 211-814-2 |
Density: | 1.27 g/cm3 |
Melting Point: | 249 °C |
Boiling Point: | 315.6 °C at 760 mmHg |
Flash Point: | 144.7 °C |
Solubility: | Slightly soluble in water (6.4 g/L at 25°C). Soluble in dimethyl sulfoxide, ethanol and methanol. |
Appearance: | Pale-Yellow Crystalline Solid |
Hazard Symbols: | Xi |
Risk Codes: | Xn:Harmful; "> Xn:Harmful; |
Safety: | 26-39 |
PSA: | 75.59000 |
LogP: | 0.82008 |
Trimethyl orthoacetate
2-cyanoethylamine
CYANAMID
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: Trimethyl orthoacetate; 2-cyanoethylamine In methanol at 50 - 55℃; for 2h; Stage #2: CYANAMID In methanol at 55 - 60℃; for 3h; Temperature; Solvent; Further stages; | 98.1% |
1-(dimethylamine)-2,2-dicyanoethylene
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: ethanimidamide hydrochloride With sodium methylate In methanol for 0.166667h; Cooling with ice; Stage #2: 1-(dimethylamine)-2,2-dicyanoethylene In methanol at 20℃; for 12.5h; | 97% |
2-cyanoethylamine
CYANAMID
triisopropyl orthoacetate
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: 2-cyanoethylamine; triisopropyl orthoacetate In isopropyl alcohol at 50 - 55℃; for 2h; Stage #2: CYANAMID In isopropyl alcohol at 55 - 60℃; for 3h; Further stages; | 93.3% |
formaldehyd
acetamidine hydrochloride
malononitrile
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: formaldehyd; acetamidine hydrochloride; malononitrile In water; tert-butyl alcohol at 65 - 70℃; for 4h; Mannich Aminomethylation; Stage #2: With tert.-butylhydroperoxide In water; tert-butyl alcohol at 20 - 35℃; for 1h; Temperature; Solvent; Reagent/catalyst; | 92.6% |
2-cyanoethylamine
CYANAMID
Triethyl orthoacetate
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: 2-cyanoethylamine; Triethyl orthoacetate In ethanol at 50 - 55℃; for 2h; Stage #2: CYANAMID In ethanol at 55 - 60℃; for 3h; Further stages; | 91.8% |
1-(dimethylamine)-2,2-dicyanoethylene
acetamidine hydrochloride
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: acetamidine hydrochloride With sodium methylate In methanol for 0.166667h; Cooling with ice; Large scale reaction; Stage #2: 1-(dimethylamine)-2,2-dicyanoethylene In methanol at 20℃; for 12.5h; Cooling; Large scale reaction; | 90% |
With sodium methylate In methanol at 0℃; for 0.333333h; Product distribution / selectivity; | 65% |
With sodium methylate In methanol | |
With sodium acetate In methanol at 20℃; |
Conditions | Yield |
---|---|
Stage #1: ethanimidamide hydrochloride With sodium methylate In ethanol at 20℃; Stage #2: Ethoxymethylenemalononitrile In ethanol for 1h; | 74.7% |
acetamidine
N,N-dimethyl-formamide
malononitrile
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: N,N-dimethyl-formamide With dimethyl sulfate at 70℃; for 3.5h; Stage #2: malononitrile With sodium methylate In methanol at -15℃; for 0.666667h; Stage #3: acetamidine In methanol at -15 - 20℃; for 15.5h; | 69% |
N,N-dimethyl-formamide
malononitrile
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
Stage #1: N,N-dimethyl-formamide With dimethyl sulfate at 70℃; for 3.5h; Stage #2: With sodium methylate In methanol at -20 - -10℃; for 0.666667h; Stage #3: ethanimidamide hydrochloride; malononitrile Further stages; | 69% |
2-diethylaminomethylenemalononitrile
acetamidine hydrochloride
2-methyl-4-amino-5-cyanopyrimidine
Conditions | Yield |
---|---|
With sodium methylate In methanol at 0℃; for 0.333333h; | 63% |
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The CAS register number of 5-Pyrimidinecarbonitrile,4-amino-2-methyl- is 698-29-3. It also can be called as 2-Methyl-4-amino-5-cyanopyrimidine and the IUPAC name about this chemical is 4-amino-2-methylpyrimidine-5-carbonitrile. The molecular formula about this chemical is C6H6N4 and the molecular weight is 134.14. It belongs to the following product categories which include Pyrimidine; Pyrazines, Pyrimidines & Pyridazines; Nucleotides and Nucleosides; Bases & Related Reagents; Nucleotides; Pyrazines, Pyrimidines & Pyridazines and so on.
Physical properties about 5-Pyrimidinecarbonitrile,4-amino-2-methyl- are: (1)ACD/LogP: 0.40; (2)ACD/LogD (pH 5.5): 0.39; (3)ACD/LogD (pH 7.4): 0.4; (4)ACD/BCF (pH 5.5): 1.17; (5)ACD/BCF (pH 7.4): 1.18; (6)ACD/KOC (pH 5.5): 38.77; (7)ACD/KOC (pH 7.4): 39.15; (8)#H bond acceptors: 4; (9)#H bond donors: 2; (10)Polar Surface Area: 52.81Å2; (11)Index of Refraction: 1.582; (12)Molar Refractivity: 35.15 cm3; (13)Molar Volume: 105.3 cm3; (14)Polarizability: 13.93x10-24cm3; (15)Surface Tension: 75.3 dyne/cm; (16)Enthalpy of Vaporization: 55.69 kJ/mol; (17)Boiling Point: 315.6 °C at 760 mmHg; (18)Vapour Pressure: 0.000432 mmHg at 25°C.
Uses of 5-Pyrimidinecarbonitrile,4-amino-2-methyl-: it can be used to produce 4-amino-2-methyl-pyrimidine-5-carbaldehyde with formic acid at temperature of 80 - 100 ℃. This reaction will need catalyst Raney Ni with reaction time of 45 min. The yield is about 20%.
You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1cnc(nc1N)C
(2)InChI: InChI=1/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
(3)InChIKey: YBPNIILOUYAGIF-UHFFFAOYAI
(4)Std. InChI: InChI=1S/C6H6N4/c1-4-9-3-5(2-7)6(8)10-4/h3H,1H3,(H2,8,9,10)
(5)Std. InChIKey: YBPNIILOUYAGIF-UHFFFAOYSA-N