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N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine

N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine

CAS No. :152460-10-1MDL No. :MFCD09028125Formula :C16H15N5Boiling Point :-Linear Structure Formula :-InChI Key :QGAIPGVQ

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CAS No. :152460-10-1 Brand :Qitai
Formula :C16H15N5 M.W :277.32

Introduction

CAS No. :152460-10-1 MDL No. :MFCD09028125
Formula : C16H15N5 Boiling Point : -
Linear Structure Formula :- InChI Key :QGAIPGVQJVGBIA-UHFFFAOYSA-N
M.W : 277.32 Pubchem ID :9965429
Synonyms :
Chemical Name :N-(5-Amino-2-methylphenyl)-4-(3-pyridyl)-2-pyrimidineamine

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.06
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 84.18
TPSA : 76.72 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.15
Log Po/w (XLOGP3) : 2.35
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 1.35
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 2.29

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.48
Solubility : 0.0926 mg/ml ; 0.000334 mol/l
Class : Soluble
Log S (Ali) : -3.6
Solubility : 0.0695 mg/ml ; 0.000251 mol/l
Class : Soluble
Log S (SILICOS-IT) : -6.39
Solubility : 0.000112 mg/ml ; 0.000000406 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.64
Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram: