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CAS 20989-01-9 2,4(1H,3H)-PyriMidinedione, 6-(aMinoMethyl)-, hydrochloride molecular structure lightbox
CAS RN: 20989-01-9

2,4(1H,3H)-PyriMidinedione, 6-(aMinoMethyl)-, hydrochloride

  • Product code: SSC-099792
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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: 0.1g
  • 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 20989-01-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

20989-01-9 / 6-(aminomethyl)-1H-pyrimidine-2,4-dione;hydrochloride

Standard CAS: 20989-01-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
20989-01-9
Multi CAS
No
Molecular Formula
C5H8ClN3O2
Molecular Weight
177.590000
Exact Mass
177.030504
SMILES
C1=C(NC(=O)NC1=O)CN.Cl
InChI
InChI=1S/C5H7N3O2.ClH/c6-2-3-1-4(9)8-5(10)7-3;/h1H,2,6H2,(H2,7,8,9,10);1H
InChIKey
YMQMXRAJFVEKHJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
3
Molar refractivity
42.82
TPSA
91.74

LogP / Solubility

WLOGP
-1.06
MLOGP
-0.93
XLogP3
-1.06
Consensus LogP
-1.02
Log S (ESOL)
-0.61
Class (ESOL)
Very soluble
Log S (Ali)
-0.25
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.06
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.55

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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