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CAS 22404-42-8 2,4-Pyrimidinediamine, N2-methyl- (9CI) molecular structure lightbox
CAS RN: 22404-42-8

2,4-Pyrimidinediamine, N2-methyl- (9CI)

  • Product code: SSC-109156
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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 22404-42-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

22404-42-8 / 2-N-methylpyrimidine-2,4-diamine

Standard CAS: 22404-42-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22404-42-8
Multi CAS
No
Molecular Formula
C5H8N4
Molecular Weight
124.140000
Exact Mass
124.074896
SMILES
CNC1=NC=CC(=N1)N
InChI
InChI=1S/C5H8N4/c1-7-5-8-3-2-4(6)9-5/h2-3H,1H3,(H3,6,7,8,9)
InChIKey
FZRFGFQUXQUVAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
35.99
TPSA
63.83

LogP / Solubility

WLOGP
0.1
MLOGP
0.08
XLogP3
0.2
Consensus LogP
0.13
Log S (ESOL)
-1.1
Class (ESOL)
Soluble
Log S (Ali)
-0.65
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.67
Class (SILICOS-IT)
Very 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)
-3.41

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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