CAS RN: 1431-40-9
2-(Methylthio)pyrimidine-4,5,6-triamine
Product Availability
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4 package records0 with current stock1 grade group
- Product code: LINM891251
1431-40-9 / 2-methylsulfanylpyrimidine-4,5,6-triamine
Basic Information
CAS
1431-40-9
Multi CAS
No
Molecular Formula
C5H9N5S
Molecular Weight
171.230000
Exact Mass
171.057866
SMILES
CSC1=NC(=C(C(=N1)N)N)N
InChI
InChI=1S/C5H9N5S/c1-11-5-9-3(7)2(6)4(8)10-5/h6H2,1H3,(H4,7,8,9,10)
InChIKey
CTHYWCCCVXWRCA-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
6
H-bond donors
3
Molar refractivity
47.05
TPSA
103.84
LogP / Solubility
WLOGP
-0.05
MLOGP
-0.05
XLogP3
-0.3
Consensus LogP
-0.13
Log S (ESOL)
-1.2
Class (ESOL)
Soluble
Log S (Ali)
-0.92
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.85
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-3.8
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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