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CAS 1373917-20-4 5-methyl-2-(pyrimidin-2-yl)benzonitrile molecular structure lightbox
CAS RN: 1373917-20-4

5-methyl-2-(pyrimidin-2-yl)benzonitrile

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250927 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1373917-20-4
  • Purity/Analytical Methods: >99.0%
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1373917-20-4 / 5-methyl-2-pyrimidin-2-ylbenzonitrile

Standard CAS: 1373917-20-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1373917-20-4
Multi CAS
No
Molecular Formula
C12H9N3
Molecular Weight
195.220000
Exact Mass
195.079647
SMILES
CC1=CC(=C(C=C1)C2=NC=CC=N2)C#N
InChI
InChI=1S/C12H9N3/c1-9-3-4-11(10(7-9)8-13)12-14-5-2-6-15-12/h2-7H,1H3
InChIKey
ACBRZBTVCIFPCJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.08
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.92
TPSA
49.57

LogP / Solubility

WLOGP
2.32
MLOGP
2.04
XLogP3
1.9
Consensus LogP
2.09
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.98
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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