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CAS 111079-18-6 4-Chloro-5-iodo-6-methyl-2-(methylthio)pyrimidine molecular structure lightbox
CAS RN: 111079-18-6

4-Chloro-5-iodo-6-methyl-2-(methylthio)pyrimidine

  • Product code: SSC-011957
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 111079-18-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

111079-18-6 / 4-chloro-5-iodo-6-methyl-2-methylsulfanylpyrimidine

4-Chloro-5-iodo-6-methyl-2-(methylthio)pyrimidine | RefChem:291754 | 4-chloro-5-iodo-6-methyl-2-methylsulfanylpyrimidine

Standard CAS: 111079-18-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
111079-18-6
Multi CAS
No
Molecular Formula
C6H6ClIN2S
Molecular Weight
300.550000
Exact Mass
299.898490
SMILES
CC1=C(C(=NC(=N1)SC)Cl)I
InChI
InChI=1S/C6H6ClIN2S/c1-3-4(8)5(7)10-6(9-3)11-2/h1-2H3
InChIKey
WCIOJCXAPLZUIT-UHFFFAOYSA-N
Synonyms
4-Chloro-5-iodo-6-methyl-2-(methylthio)pyrimidine RefChem:291754 4-chloro-5-iodo-6-methyl-2-methylsulfanylpyrimidine MFCD20492493 Pyrimidine, 4-chloro-5-iodo-6-methyl-2-(methylthio)-

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
56.28
TPSA
25.78

LogP / Solubility

WLOGP
2.76
MLOGP
2.45
XLogP3
3.1
Consensus LogP
2.77
Log S (ESOL)
-3.78
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.02
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.59

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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