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Cas Database |
| Name |
5-Pyrimidinecarbonitrile,4-amino-2-methyl- |
EINECS | 211-814-2 |
| CAS No. | 698-29-3 | Density | 1.27 g/cm3 |
| PSA | 75.59000 | LogP | 0.82008 |
| Solubility | Slightly soluble in water (6.4 g/L at 25°C). Soluble in dimethyl sulfoxide, ethanol and methanol. | Melting Point |
249 °C |
| Formula | C6H6N4 | Boiling Point | 315.6 °C at 760 mmHg |
| Molecular Weight | 134.14 | Flash Point | 144.7 °C |
| Transport Information | N/A | Appearance | Pale-Yellow Crystalline Solid |
| Safety | 26-39 | Risk Codes |
 Xn:Harmful; |
| Molecular Structure |
|
Hazard Symbols |
 Xi
|
| 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; |
Article Data | 49 |
5-Pyrimidinecarbonitrile,4-amino-2-methyl- Synthetic route
- 1445-45-0
Trimethyl orthoacetate
- 151-18-8
2-cyanoethylamine
- 420-04-2
CYANAMID
- 698-29-3
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% |
- 16849-88-0
1-(dimethylamine)-2,2-dicyanoethylene
- 698-29-3
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% |
- 151-18-8
2-cyanoethylamine
- 420-04-2
CYANAMID
- 72858-79-8
triisopropyl orthoacetate
- 698-29-3
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% |
- 50-00-0
formaldehyd
- 124-42-5
acetamidine hydrochloride
- 109-77-3
malononitrile
- 698-29-3
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% |
- 151-18-8
2-cyanoethylamine
- 420-04-2
CYANAMID
- 78-39-7
Triethyl orthoacetate
- 698-29-3
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% |
- 16849-88-0
1-(dimethylamine)-2,2-dicyanoethylene
- 124-42-5
acetamidine hydrochloride
- 698-29-3
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% |
- 143-37-3
acetamidine
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 109-77-3
malononitrile
- 698-29-3
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% |
- 68-12-2, 33513-42-7
N,N-dimethyl-formamide
- 109-77-3
malononitrile
- 698-29-3
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% |
- 38238-93-6
2-diethylaminomethylenemalononitrile
- 124-42-5
acetamidine hydrochloride
- 698-29-3
2-methyl-4-amino-5-cyanopyrimidine
| Conditions | Yield |
|---|---|
| With sodium methylate In methanol at 0℃; for 0.333333h; | 63% |
5-Pyrimidinecarbonitrile,4-amino-2-methyl- Specification
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%.
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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
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