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CAS 1092952-98-1 ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate molecular structure lightbox
CAS RN: 1092952-98-1

ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

  • Product code: SSC-010534
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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 1092952-98-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shanghai Inquiry

1092952-98-1 / ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

Ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate | MFCD31656830 | Ethyl 4-(2-Bromo-4-fluorophenyl)-6-methyl-2-(2-thiazolyl)-1,4-dihydropyrimidine-5-carboxylate

Standard CAS: 1092952-98-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1092952-98-1
Multi CAS
No
Molecular Formula
C17H15BrFN3O2S
Molecular Weight
424.300000
Exact Mass
423.005240
SMILES
CCOC(=O)C1=C(NC(=NC1C2=C(C=C(C=C2)F)Br)C3=NC=CS3)C
InChI
InChI=1S/C17H15BrFN3O2S/c1-3-24-17(23)13-9(2)21-15(16-20-6-7-25-16)22-14(13)11-5-4-10(19)8-12(11)18/h4-8,14H,3H2,1-2H3,(H,21,22)
InChIKey
SLUQDVUBZBWZMD-UHFFFAOYSA-N
Synonyms
Ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate MFCD31656830 Ethyl 4-(2-Bromo-4-fluorophenyl)-6-methyl-2-(2-thiazolyl)-1,4-dihydropyrimidine-5-carboxylate Ethyl4-(2-Bromo-4-fluorophenyl)-6-methyl-2-(2-thiazolyl)-1,4-dihydropyrimidine-5-carboxylate ethyl 4-(2-bromo-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
11
Fraction Csp3
0.24
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
1
Molar refractivity
97.96
TPSA
63.58

LogP / Solubility

WLOGP
3.97
MLOGP
3.52
XLogP3
3.4
Consensus LogP
3.63
Log S (ESOL)
-5.04
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.91
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.2
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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