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CAS 100478-25-9 4,6-Bis(difluoromethoxy)-2-(methylthio)pyrimidine molecular structure lightbox
CAS RN: 100478-25-9

4,6-Bis(difluoromethoxy)-2-(methylthio)pyrimidine

  • Product code: SSC-001056
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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: ≥98%
  • 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 100478-25-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Hong Kong Inquiry

100478-25-9 / 4,6-bis(difluoromethoxy)-2-methylsulfanylpyrimidine

4,6-Bis(difluoromethoxy)-2-(methylsulfanyl)pyrimidine | DTXSID90453127 | RefChem:1069472

Standard CAS: 100478-25-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
100478-25-9
Multi CAS
No
Molecular Formula
C7H6F4N2O2S
Molecular Weight
258.200000
Exact Mass
258.008611
SMILES
CSC1=NC(=CC(=N1)OC(F)F)OC(F)F
InChI
InChI=1S/C7H6F4N2O2S/c1-16-7-12-3(14-5(8)9)2-4(13-7)15-6(10)11/h2,5-6H,1H3
InChIKey
HURDQHYOXAOOJJ-UHFFFAOYSA-N
Synonyms
4,6-Bis(difluoromethoxy)-2-(methylsulfanyl)pyrimidine DTXSID90453127 RefChem:1069472 DTXCID50403946 4,6-Bis(difluoromethoxy)-2-(methylthio)pyrimidine

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
47.08
TPSA
44.24

LogP / Solubility

WLOGP
2.4
MLOGP
2.12
XLogP3
3.6
Consensus LogP
2.71
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.41
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.93
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
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
Leadlikeness
Yes
Synthetic Accessibility
1.5

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