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CAS 300837-31-4 4-[(5-Allyl-6-methyl-2-phenyl-4-pyrimidinyl)amino]benzoic acid molecular structure lightbox
CAS RN: 300837-31-4

4-[(5-Allyl-6-methyl-2-phenyl-4-pyrimidinyl)amino]benzoic acid

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  • Product code: starshine_CAS300837-31-4
  • Purity/Analytical Methods: >99.0%
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300837-31-4 / 4-[(6-methyl-2-phenyl-5-prop-2-enylpyrimidin-4-yl)amino]benzoic acid

Standard CAS: 300837-31-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
300837-31-4
Multi CAS
No
Molecular Formula
C21H19N3O2
Molecular Weight
345.400000
Exact Mass
345.147727
InChI
InChI=1S/C21H19N3O2/c1-3-7-18-14(2)22-19(15-8-5-4-6-9-15)24-20(18)23-17-12-10-16(11-13-17)21(25)26/h3-6,8-13H,1,7H2,2H3,(H,25,26)(H,22,23,24)
InChIKey
SQYRBODOBCAROZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
18
Fraction Csp3
0.1
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
102.79
TPSA
75.11

LogP / Solubility

WLOGP
4.62
MLOGP
4.09
XLogP3
4.7
Consensus LogP
4.47
Log S (ESOL)
-5.01
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.46
Class (SILICOS-IT)
Insoluble

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
No
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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