Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.25g, 1g, 5g, 10g
- Available purity: >97%
- Inventory rows with stock: 1
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
118-70-7 / pyrimidine-4,5,6-triamine
4,5,6-Triaminopyrimidine | 4,5,6-Pyrimidinetriamine | Pyrimidine, 4,5,6-triamino-
Basic Information
CAS
118-70-7
Multi CAS
Yes
Molecular Formula
C4H7N5
Molecular Weight
125.130000
Exact Mass
125.070145
SMILES
C1=NC(=C(C(=N1)N)N)N
InChI
InChI=1S/C4H7N5/c5-2-3(6)8-1-9-4(2)7/h1H,5H2,(H4,6,7,8,9)
InChIKey
MPNBXFXEMHPGTK-UHFFFAOYSA-N
Synonyms
4,5,6-Triaminopyrimidine
4,5,6-Pyrimidinetriamine
Pyrimidine, 4,5,6-triamino-
PHL9UQ3Q4H
NSC-145059
Computed Properties
Structural Parameters
Heavy atom count
9
Aromatic heavy atom count
6
H-bond acceptors
5
H-bond donors
3
Molar refractivity
35.27
TPSA
103.84
LogP / Solubility
WLOGP
-0.78
MLOGP
-0.69
XLogP3
-1.2
Consensus LogP
-0.89
Log S (ESOL)
-0.62
Class (ESOL)
Very soluble
Log S (Ali)
-0.03
Class (Ali)
Very soluble
Log S (SILICOS-IT)
0.17
Class (SILICOS-IT)
Highly 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)
-4.03
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
