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CAS 2557-79-1 6-methyl-2-(trifluoromethyl)-1H-pyrimidin-4-one molecular structure lightbox
CAS RN: 2557-79-1

6-methyl-2-(trifluoromethyl)-1H-pyrimidin-4-one

  • Product code: SSC-121656
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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: 0.1g, 0.25g, 1g
  • 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 2557-79-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shanghai Inquiry
0.25g >95% 0 Out of Stock Shanghai Inquiry
1g >95% 0 Out of Stock Beijing Inquiry

2557-79-1 / 4-methyl-2-(trifluoromethyl)-1H-pyrimidin-6-one

Standard CAS: 2557-79-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2557-79-1
Multi CAS
No
Molecular Formula
C6H5F3N2O
Molecular Weight
178.110000
Exact Mass
178.035397
SMILES
CC1=CC(=O)NC(=N1)C(F)(F)F
InChI
InChI=1S/C6H5F3N2O/c1-3-2-4(12)11-5(10-3)6(7,8)9/h2H,1H3,(H,10,11,12)
InChIKey
UCULFLJNPKTZFE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.33
H-bond acceptors
2
H-bond donors
1
Molar refractivity
34.6
TPSA
45.75

LogP / Solubility

WLOGP
1.1
MLOGP
0.96
XLogP3
0.8
Consensus LogP
0.95
Log S (ESOL)
-2.01
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.73
Class (SILICOS-IT)
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)
-3.03

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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