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CAS 2102411-35-6 5-bromo-6-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione molecular structure lightbox
CAS RN: 2102411-35-6

5-bromo-6-methyl-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione

  • Product code: SSC-100035
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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: 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 2102411-35-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

2102411-35-6 / 5-bromo-6-methyl-1-[[2-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione

Standard CAS: 2102411-35-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2102411-35-6
Multi CAS
No
Molecular Formula
C13H10BrF3N2O2
Molecular Weight
363.130000
Exact Mass
361.987770
SMILES
CC1=C(C(=O)NC(=O)N1CC2=CC=CC=C2C(F)(F)F)Br
InChI
InChI=1S/C13H10BrF3N2O2/c1-7-10(14)11(20)18-12(21)19(7)6-8-4-2-3-5-9(8)13(15,16)17/h2-5H,6H2,1H3,(H,18,20,21)
InChIKey
LTIHYBIFFOTHNK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.23
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
74.31
TPSA
54.86

LogP / Solubility

WLOGP
2.67
MLOGP
2.37
XLogP3
2.9
Consensus LogP
2.65
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.47
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly 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
Yes
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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