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CAS 1248815-62-4 2-Chloro-N-[3-(Methylsulfanyl)Phenyl]Pyrimidin-4-Amine molecular structure lightbox
CAS RN: 1248815-62-4

2-Chloro-N-[3-(Methylsulfanyl)Phenyl]Pyrimidin-4-Amine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260516 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1248815-62-4
  • Purity/Analytical Methods: >99.0%
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1248815-62-4 / 2-chloro-N-(3-methylsulfanylphenyl)pyrimidin-4-amine

Standard CAS: 1248815-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1248815-62-4
Multi CAS
No
Molecular Formula
C11H10ClN3S
Molecular Weight
251.740000
Exact Mass
251.028396
SMILES
CSC1=CC=CC(=C1)NC2=NC(=NC=C2)Cl
InChI
InChI=1S/C11H10ClN3S/c1-16-9-4-2-3-8(7-9)14-10-5-6-13-11(12)15-10/h2-7H,1H3,(H,13,14,15)
InChIKey
LMVANXZRWWSSQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
3
H-bond acceptors
4
H-bond donors
1
Molar refractivity
68.55
TPSA
37.81

LogP / Solubility

WLOGP
3.6
MLOGP
3.17
XLogP3
3.6
Consensus LogP
3.46
Log S (ESOL)
-4.02
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.64
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

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

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