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CAS RN: 27277-00-5
2-Amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Product Availability
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4 package records4 with current stock2 grade groups
- Product code: starshine_CAS27277-00-5
- Purity/Analytical Methods: >99.0%
27277-00-5 / 2-amino-6-methyl-4-propyl-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
Basic Information
CAS
27277-00-5
Multi CAS
No
Molecular Formula
C9H13N5O
Molecular Weight
207.230000
Exact Mass
207.112010
SMILES
CCCN1C(=O)C(=CN2C1=NC(=N2)N)C
InChI
InChI=1S/C9H13N5O/c1-3-4-13-7(15)6(2)5-14-9(13)11-8(10)12-14/h5H,3-4H2,1-2H3,(H2,10,12)
InChIKey
UQDVRVNMIJAGRK-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
1
Molar refractivity
56.69
TPSA
78.21
LogP / Solubility
WLOGP
0.19
MLOGP
0.17
XLogP3
0.6
Consensus LogP
0.32
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.4
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.41
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)
-3.85
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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