CAS RN: 1111638-74-4
4-(3-iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250705 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1111638-74-4
- Purity/Analytical Methods: >99.0%
1111638-74-4 / 4-(5-iodo-1H-pyrazol-4-yl)-2-methylsulfanylpyrimidine
4-(3-Iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine | 4-(5-iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine | 4-(5-iodo-1H-pyrazol-4-yl)-2-methylsulfanylpyrimidine
Basic Information
CAS
1111638-74-4
Multi CAS
No
Molecular Formula
C8H7IN4S
Molecular Weight
318.140000
Exact Mass
317.943620
SMILES
CSC1=NC=CC(=N1)C2=C(NN=C2)I
InChI
InChI=1S/C8H7IN4S/c1-14-8-10-3-2-6(12-8)5-4-11-13-7(5)9/h2-4H,1H3,(H,11,13)
InChIKey
XBRURAHDFBJPMJ-UHFFFAOYSA-N
Synonyms
4-(3-Iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine
4-(5-iodo-1H-pyrazol-4-yl)-2-(methylthio)pyrimidine
4-(5-iodo-1H-pyrazol-4-yl)-2-methylsulfanylpyrimidine
C8H7IN4S
MFCD12756165
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
64.11
TPSA
54.46
LogP / Solubility
WLOGP
2.19
MLOGP
1.94
XLogP3
1.7
Consensus LogP
1.94
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.1
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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