Home Cart 0 Sign in  

[ CAS No. 36314-98-4 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
Chemical Structure| 36314-98-4
Chemical Structure| 36314-98-4
Structure of 36314-98-4 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 36314-98-4 ]

Related Doc. of [ 36314-98-4 ]

Alternatived Products of [ 36314-98-4 ]

Product Details of [ 36314-98-4 ]

CAS No. :36314-98-4 MDL No. :MFCD09834971
Formula : C5H4N4 Boiling Point : -
Linear Structure Formula :- InChI Key :KOTOJHBUFJPGEG-UHFFFAOYSA-N
M.W : 120.11 Pubchem ID :16726444
Synonyms :

Calculated chemistry of [ 36314-98-4 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.15
TPSA : 75.59 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.81
Log Po/w (XLOGP3) : -0.09
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : -1.25
Log Po/w (SILICOS-IT) : 0.18
Consensus Log Po/w : -0.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.02
Solubility : 11.4 mg/ml ; 0.0952 mol/l
Class : Very soluble
Log S (Ali) : -1.05
Solubility : 10.8 mg/ml ; 0.0901 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.33
Solubility : 5.62 mg/ml ; 0.0468 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 36314-98-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 36314-98-4 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Upstream synthesis route of [ 36314-98-4 ]
  • Downstream synthetic route of [ 36314-98-4 ]

[ 36314-98-4 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 557-21-1 ]
  • [ 815610-16-3 ]
  • [ 36314-98-4 ]
YieldReaction ConditionsOperation in experiment
75% With tetrakis(triphenylphosphine) palladium(0) In 1-methyl-pyrrolidin-2-one at 80℃; for 2 h; Inert atmosphere A flask containing a solution of 55-iodide (4.09g, 18.5mmol) in NMP (75ml) was purged with argon for 5min. Zinc cyanide (2.28g, 19.4mmol) and tetrakis(triphenylphosphine)palladium (0) (1.71g, 1.48mmol) were added and the mixture was stirred at 80°C for 2h. The mixture was cooled to room temperature, EtOAc (200ml) and 30percent aqueous NH4OH (200ml) was added, and stirring was continued for 1h. The layers were separated, the aqueous layer was extracted with EtOAc (4×200ml), and the combined organic layers were concentrated under reduced pressure. Et2O (30ml) was added and the precipitate was collected by filtration and washed with Et2O to deliver 2-aminopyrimidine-4-carbonitrile (1.66g, 13.8mmol, 75percent yield) as a white solid. 1H NMR (400MHz, DMSO-d6) δ ppm 8.51 (d, J=4.7Hz, 1H), 7.31 (br. s, 2H), 7.08 (d, J=4.7Hz, 1H). MS (ESI, pos. ion) m/z: 121.1 (M+1).
Reference: [1] European Journal of Medicinal Chemistry, 2014, vol. 80, p. 364 - 382
  • 2
  • [ 557-21-1 ]
  • [ 3993-78-0 ]
  • [ 36314-98-4 ]
Reference: [1] Patent: WO2012/40137, 2012, A1, . Location in patent: Page/Page column 98-99
  • 3
  • [ 64376-15-4 ]
  • [ 36314-98-4 ]
Reference: [1] Heterocycles, 2007, vol. 71, # 5, p. 1107 - 1115
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 36314-98-4 ]

Amines

Chemical Structure| 108-52-1

[ 108-52-1 ]

4-Methylpyrimidin-2-amine

Similarity: 0.86

Chemical Structure| 1193-74-4

[ 1193-74-4 ]

4,5-Dimethylpyrimidin-2-amine

Similarity: 0.75

Chemical Structure| 17321-97-0

[ 17321-97-0 ]

2-Amino-4-methylpyrimidine-5-carbonitrile

Similarity: 0.74

Chemical Structure| 2164-67-2

[ 2164-67-2 ]

(2-Aminopyrimidin-4-yl)methanol

Similarity: 0.73

Chemical Structure| 514854-12-7

[ 514854-12-7 ]

6-Ethylpyrimidine-2,4-diamine

Similarity: 0.72

Nitriles

Chemical Structure| 17321-97-0

[ 17321-97-0 ]

2-Amino-4-methylpyrimidine-5-carbonitrile

Similarity: 0.74

Chemical Structure| 75833-38-4

[ 75833-38-4 ]

2-Chloropyrimidine-4-carbonitrile

Similarity: 0.69

Chemical Structure| 1753-48-6

[ 1753-48-6 ]

2-Aminopyrimidine-5-carbonitrile

Similarity: 0.68

Chemical Structure| 939986-65-9

[ 939986-65-9 ]

6-Chloropyrimidine-4-carbonitrile

Similarity: 0.68

Chemical Structure| 114969-66-3

[ 114969-66-3 ]

5-Bromo-4-cyanopyrimidine

Similarity: 0.67

Related Parent Nucleus of
[ 36314-98-4 ]

Pyrimidines

Chemical Structure| 108-52-1

[ 108-52-1 ]

4-Methylpyrimidin-2-amine

Similarity: 0.86

Chemical Structure| 1193-74-4

[ 1193-74-4 ]

4,5-Dimethylpyrimidin-2-amine

Similarity: 0.75

Chemical Structure| 17321-97-0

[ 17321-97-0 ]

2-Amino-4-methylpyrimidine-5-carbonitrile

Similarity: 0.74

Chemical Structure| 2164-67-2

[ 2164-67-2 ]

(2-Aminopyrimidin-4-yl)methanol

Similarity: 0.73

Chemical Structure| 514854-12-7

[ 514854-12-7 ]

6-Ethylpyrimidine-2,4-diamine

Similarity: 0.72