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CAS 15908-63-1 5-CYANO-2-METHYL-6-(METHYLTHIO)PYRIMIDIN-4(3H)-ONE molecular structure lightbox
CAS RN: 15908-63-1

5-CYANO-2-METHYL-6-(METHYLTHIO)PYRIMIDIN-4(3H)-ONE

  • Product code: SSC-067171
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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 15908-63-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

15908-63-1 / 2-methyl-4-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile

Standard CAS: 15908-63-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
15908-63-1
Multi CAS
No
Molecular Formula
C7H7N3OS
Molecular Weight
181.220000
Exact Mass
181.030983
SMILES
CC1=NC(=C(C(=O)N1)C#N)SC
InChI
InChI=1S/C7H7N3OS/c1-4-9-6(11)5(3-8)7(10-4)12-2/h1-2H3,(H,9,10,11)
InChIKey
SSWJKGVCZRWCAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
46.09
TPSA
69.54

LogP / Solubility

WLOGP
0.67
MLOGP
0.59
XLogP3
-0.1
Consensus LogP
0.39
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.53
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.52
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)
-3.35

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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