Alternatived Products of [ 878419-78-4 ]
Product Details of [ 878419-78-4 ]
CAS No. : 878419-78-4
MDL No. : MFCD07188899
Formula :
C14 H10 F3 N5 O2
Boiling Point :
-
Linear Structure Formula : -
InChI Key : XRVMPTWWKLKLPB-UHFFFAOYSA-N
M.W :
337.26
Pubchem ID : 3164070
Synonyms :
Calculated chemistry of [ 878419-78-4 ]
Physicochemical Properties
Num. heavy atoms :
24
Num. arom. heavy atoms :
16
Fraction Csp3 :
0.21
Num. rotatable bonds :
2
Num. H-bond acceptors :
8.0
Num. H-bond donors :
0.0
Molar Refractivity :
78.82
TPSA :
82.67 Ų
Pharmacokinetics
GI absorption :
High
BBB permeant :
No
P-gp substrate :
No
CYP1A2 inhibitor :
No
CYP2C19 inhibitor :
Yes
CYP2C9 inhibitor :
No
CYP2D6 inhibitor :
No
CYP3A4 inhibitor :
No
Log Kp (skin permeation) :
-7.03 cm/s
Lipophilicity
Log Po/w (iLOGP) :
2.35
Log Po/w (XLOGP3) :
1.87
Log Po/w (WLOGP) :
2.26
Log Po/w (MLOGP) :
2.61
Log Po/w (SILICOS-IT) :
2.01
Consensus Log Po/w :
2.22
Druglikeness
Lipinski :
0.0
Ghose :
None
Veber :
0.0
Egan :
0.0
Muegge :
0.0
Bioavailability Score :
0.55
Water Solubility
Log S (ESOL) :
-3.47
Solubility :
0.114 mg/ml ; 0.000339 mol/l
Class :
Soluble
Log S (Ali) :
-3.23
Solubility :
0.2 mg/ml ; 0.000592 mol/l
Class :
Soluble
Log S (SILICOS-IT) :
-4.52
Solubility :
0.0101 mg/ml ; 0.0000301 mol/l
Class :
Moderately soluble
Medicinal Chemistry
PAINS :
0.0 alert
Brenk :
0.0 alert
Leadlikeness :
0.0
Synthetic accessibility :
2.8
Safety of [ 878419-78-4 ]
Application In Synthesis of [ 878419-78-4 ]
* 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.
Downstream synthetic route of [ 878419-78-4 ]
1
[ 455-19-6 ]
[ 42747-84-2 ]
[ 878419-78-4 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 2 steps
1.1: ethanol / 0.17 h / 50 °C / Microwave irradiation
2.1: acetic acid; sodium nitrite / water / 18 h / 20 °C
2.2: 1 h / 50 °C
Reference:
[1]Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J.
[Journal of Medicinal Chemistry, 2013, vol. 56, # 16, p. 6352 - 6370]
2
[ 4318-56-3 ]
[ 878419-78-4 ]
Yield Reaction Conditions Operation in experiment
Multi-step reaction with 3 steps
1.1: ethanol / 0.17 h / 100 °C / Microwave irradiation
2.1: ethanol / 0.17 h / 50 °C / Microwave irradiation
3.1: acetic acid; sodium nitrite / water / 18 h / 20 °C
3.2: 1 h / 50 °C
Reference:
[1]Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J.
[Journal of Medicinal Chemistry, 2013, vol. 56, # 16, p. 6352 - 6370]
3
[ 1448806-21-0 ]
[ 878419-78-4 ]
Yield Reaction Conditions Operation in experiment
5%
Stage #1: 3-methyl-6-[methyl-[(E)-[4-(trifluoromethyl)phenyl]methyleneamino]amino]-1H-pyrimidine-2,4-dione With acetic acid; sodium nitrite In water at 20℃; for 18h;
Stage #2: With diothiothreitol In ethanol; water at 50℃; for 1h;
Reference:
[1]Raoof, Ali; Depledge, Paul; Hamilton, Niall M.; Hamilton, Nicola S.; Hitchin, James R.; Hopkins, Gemma V.; Jordan, Allan M.; Maguire, Laura A.; McGonagle, Alison E.; Mould, Daniel P.; Rushbrooke, Mathew; Small, Helen F.; Smith, Kate M.; Thomson, Graeme J.; Turlais, Fabrice; Waddell, Ian D.; Waszkowycz, Bohdan; Watson, Amanda J.; Ogilvie, Donald J.
[Journal of Medicinal Chemistry, 2013, vol. 56, # 16, p. 6352 - 6370]