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CAS 16462-29-6 4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE molecular structure lightbox
CAS RN: 16462-29-6

4-AMINO-2-ETHYLSULFANYL-PYRIMIDINE-5-CARBONITRILE

  • Product code: SSC-071960
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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 16462-29-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

16462-29-6 / 4-amino-2-ethylsulfanylpyrimidine-5-carbonitrile

Standard CAS: 16462-29-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
16462-29-6
Multi CAS
No
Molecular Formula
C7H8N4S
Molecular Weight
180.230000
Exact Mass
180.046967
SMILES
CCSC1=NC=C(C(=N1)N)C#N
InChI
InChI=1S/C7H8N4S/c1-2-12-7-10-4-5(3-8)6(9)11-7/h4H,2H2,1H3,(H2,9,10,11)
InChIKey
CDCARNSWXSXOSR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
47.56
TPSA
75.59

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
1.3
Consensus LogP
1.09
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-1.79
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.94
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)
-3.08

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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