5-(3,4-Dimethoxybenzyl)pyrimidine-2,4-diamine

Introduction

CAS No. :	5355-16-8	MDL No. :	MFCD00057349
Formula :	C13H16N4O2	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	LDBTVAXGKYIFHO-UHFFFAOYSA-N
M.W :	260.29	Pubchem ID :	21453
Synonyms :	EGIS-5645;NSC 408735;Diaveridin;CCRIS-3784;AI3-23935	Chemical Name :	5-(3,4-Dimethoxybenzyl)pyrimidine-2,4-diamine

Physicochemical Properties

Num. heavy atoms :	19
Num. arom. heavy atoms :	12
Fraction Csp3 :	0.23
Num. rotatable bonds :	4
Num. H-bond acceptors :	4.0
Num. H-bond donors :	2.0
Molar Refractivity :	73.28
TPSA :	96.28 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	Yes
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.2 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.01
Log Po/w (XLOGP3) :	0.97
Log Po/w (WLOGP) :	1.26
Log Po/w (MLOGP) :	0.67
Log Po/w (SILICOS-IT) :	1.36
Consensus Log Po/w :	1.26

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.27
Solubility :	1.4 mg/ml ; 0.00539 mol/l
Class :	Soluble
Log S (Ali) :	-2.58
Solubility :	0.685 mg/ml ; 0.00263 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-4.12
Solubility :	0.02 mg/ml ; 0.0000767 mol/l
Class :	Moderately soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.38

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

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