CAS RN: 1884222-74-5
2,4-Pyrimidinediamine, N4-cyclopropyl-N2-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)-
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9 package records5 with current stock2 grade groups
- Product code: starshine_CAS1884222-74-5
- Purity/Analytical Methods: >99.0%
1884222-74-5 / 4-N-cyclopropyl-2-N-(3,4-dimethoxyphenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
Basic Information
CAS
1884222-74-5
Multi CAS
No
Molecular Formula
C16H17F3N4O2
Molecular Weight
354.330000
Exact Mass
354.130360
SMILES
COC1=C(C=C(C=C1)NC2=NC=C(C(=N2)NC3CC3)C(F)(F)F)OC
InChI
InChI=1S/C16H17F3N4O2/c1-24-12-6-5-10(7-13(12)25-2)22-15-20-8-11(16(17,18)19)14(23-15)21-9-3-4-9/h5-9H,3-4H2,1-2H3,(H2,20,21,22,23)
InChIKey
BQROJYIEHOOQBY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
86.51
TPSA
68.3
LogP / Solubility
WLOGP
3.83
MLOGP
3.39
XLogP3
3.8
Consensus LogP
3.67
Log S (ESOL)
-4.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.86
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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