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CAS 185040-35-1 4-(ethylaMino)-2-(Methylthio)pyriMidine-5-carbaldehyde molecular structure lightbox
CAS RN: 185040-35-1

4-(ethylaMino)-2-(Methylthio)pyriMidine-5-carbaldehyde

  • Product code: SSC-085597
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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: ＞97%
  • 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 185040-35-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

185040-35-1 / 4-(ethylamino)-2-methylsulfanylpyrimidine-5-carbaldehyde

Standard CAS: 185040-35-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
185040-35-1
Multi CAS
No
Molecular Formula
C8H11N3OS
Molecular Weight
197.260000
Exact Mass
197.062283
SMILES
CCNC1=NC(=NC=C1C=O)SC
InChI
InChI=1S/C8H11N3OS/c1-3-9-7-6(5-12)4-10-8(11-7)13-2/h4-5H,3H2,1-2H3,(H,9,10,11)
InChIKey
GHSAKUXIRGLXHH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.36
TPSA
54.88

LogP / Solubility

WLOGP
1.44
MLOGP
1.27
XLogP3
1.7
Consensus LogP
1.47
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.22
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
Class (SILICOS-IT)
Moderately 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)
-2.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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