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CAS 1094411-80-9 2-(pyridin-3-yl)pyriMidin-5-aMine molecular structure lightbox
CAS RN: 1094411-80-9

2-(pyridin-3-yl)pyriMidin-5-aMine

  • Product code: SSC-010794
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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 1094411-80-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1094411-80-9 / 2-pyridin-3-ylpyrimidin-5-amine

2-(PYRIDIN-3-YL)PYRIMIDIN-5-AMINE | 2-pyridin-3-ylpyrimidin-5-amine | MFCD11180860

Standard CAS: 1094411-80-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1094411-80-9
Multi CAS
No
Molecular Formula
C9H8N4
Molecular Weight
172.190000
Exact Mass
172.074896
SMILES
C1=CC(=CN=C1)C2=NC=C(C=N2)N
InChI
InChI=1S/C9H8N4/c10-8-5-12-9(13-6-8)7-2-1-3-11-4-7/h1-6H,10H2
InChIKey
GVGDTGFCLWLCHA-UHFFFAOYSA-N
Synonyms
2-(PYRIDIN-3-YL)PYRIMIDIN-5-AMINE 2-pyridin-3-ylpyrimidin-5-amine MFCD11180860 SCHEMBL15617051 2-(3-pyridyl)pyrimidin-5-amine

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
12
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
49.68
TPSA
64.69

LogP / Solubility

WLOGP
1.12
MLOGP
0.98
XLogP3
0.1
Consensus LogP
0.73
Log S (ESOL)
-2.23
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.78
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.83
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)
-2.97

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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