CAS RN: 65224-66-0
2-CHLORO-6-METHYL-5-NITRO-4(1H)-PYRIMIDINONE
Product Availability
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3 package records2 with current stock1 grade group
- Product code: starshine_CAS65224-66-0
- Purity/Analytical Methods: >99.0%
65224-66-0 / 2-chloro-6-methyl-5-nitro-5H-pyrimidin-4-one
Basic Information
CAS
65224-66-0
Multi CAS
Yes
Molecular Formula
C5H4CLN3O3
Molecular Weight
189.560000
Exact Mass
188.994119
InChI
InChI=1S/C5H4ClN3O3/c1-2-3(9(11)12)4(10)8-5(6)7-2/h1H3,(H,7,8,10)
InChIKey
GNXOLOBSWUZOEF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
42.19
TPSA
84.93
LogP / Solubility
WLOGP
0.23
MLOGP
0.2
XLogP3
0.8
Consensus LogP
0.41
Log S (ESOL)
-1.09
Class (ESOL)
Soluble
Log S (Ali)
-1.28
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.2
Class (SILICOS-IT)
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)
-3.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2
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