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[ CAS No. 693228-63-6 ] {[proInfo.proName]}

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Chemical Structure| 693228-63-6
Chemical Structure| 693228-63-6
Structure of 693228-63-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 693228-63-6 ]

CAS No. :693228-63-6 MDL No. :MFCD14155805
Formula : C18H20N6OS Boiling Point : -
Linear Structure Formula :- InChI Key :GPSZYOIFQZPWEJ-UHFFFAOYSA-N
M.W : 368.46 Pubchem ID :6420138
Synonyms :

Calculated chemistry of [ 693228-63-6 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.28
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 107.78
TPSA : 117.43 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.64
Log Po/w (XLOGP3) : 2.61
Log Po/w (WLOGP) : 2.7
Log Po/w (MLOGP) : 0.93
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.0378 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -4.73
Solubility : 0.00693 mg/ml ; 0.0000188 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.8
Solubility : 0.000588 mg/ml ; 0.0000016 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.47

Safety of [ 693228-63-6 ]

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 [ 693228-63-6 ]

* 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.

  • Downstream synthetic route of [ 693228-63-6 ]

[ 693228-63-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 314268-63-8 ]
  • [ 1379432-89-9 ]
  • [ 693228-63-6 ]
YieldReaction ConditionsOperation in experiment
By condensation between iV-[5-(3-dimethylamino-acryloyl)-4-methyl-thiazol-2-yl]- iV^V-dimethyl-formamidine (prepared from l-(2-amino-4-methyl-thiazol-5-yl)- ethanone and iV,iV-dimethylformamide dimethylacetal) and JV-(4-morpholin-4-yl- phenyl)-guanidine nitrate. Yellow solid. M.p. 300 - 304 0C: 1H-NMR (DMSO-d6) δ: 2.46 (s, 3H, CH3), 3.07 (m, 4H, CH2), 3.76 (m, 4H, CH2), 6.85 (d, IH, J = 5.3 Hz, pyrimidinyl-H), 6.92 (m, 2H, Ph-H), 7.53 (br. s, IH, NH), 7.67 (m, 2H, Ph-H), 8.30 (d, IH, J= 5.4 Hz, pyrimidinyl-H), 9.25 (br. s, IH, NH). MS (ESI+) m/z 369 [M+H]+ (Ci8H20N6OS requires 368.5).
  • 2
  • [ 507487-90-3 ]
  • [ 314268-63-8 ]
  • [ 693228-63-6 ]
YieldReaction ConditionsOperation in experiment
2.1 Example 2 [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-morpholin-4-yl-phenyl)-amine [1] Example 2 [4-(2-Amino-4-methyl-thiazol-5-yl)-pyrimidin-2-yl]-(4-morpholin-4-yl-phenyl)-amine [1]. By condensation between N- [5- (3-dimethylamino-acryloyl)-4-methyl-thiazol-2-yl]-N, N DIMETHYL-FORMAMIDINE (prepared from 1- (2-AMINO-4-METHYL-THIAZOL-5-YL)-ETHANONE and N, N-DIMETHYLFORMAMIDE dimethylacetal) and N- (4-MORPHOLIN-4-YL-PHENYL)-GUANIDINE nitrate. Yellow solid. M. p. 300-304 °C : LH-NMR (DMSO-D6) D : 2. 46 (s, 3H, CH3), 3.07 (m, 4H, CH2), 3.76 (m, 4H, CH2), 6.85 (d, 1H, J= 5.3 Hz, pyrimidinyl-H), 6.92 (m, 2H, Ph-H), 7.53 (br. s, 1H, NH), 7.67 (M, 2H, Ph-H), 8.30 (d, 1H, J= 5.4 Hz, PYRIMIDINYL-H), 9.25 (br. s, 1H, NH). MS (EST) m/z 369 [M+H]'*' (CISH2ON60S requires 368.5).
  • 3
  • [ 507487-90-3 ]
  • [ 2524-67-6 ]
  • [ CAS Unavailable ]
  • [ 693228-63-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: 4-morpholino-4-yl-phenylamine; CYANAMID In ethanol; water Heating; Acidic conditions; Stage #2: N'-(5-(3-(dimethylamino)acryloyl)-4-methylthiazol-2-yl)-N,N-dimethylformimid amide With sodium hydroxide In ethyl methyl ether at 125℃; for 22h; Inert atmosphere;
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