CAS RN: 130129-58-7
5-Chloro-6-ethylpyrimidin-4-ol
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS130129-58-7
- Purity/Analytical Methods: >99.0%
130129-58-7 / 5-chloro-4-ethyl-1H-pyrimidin-6-one
Basic Information
CAS
130129-58-7
Multi CAS
No
Molecular Formula
C6H7ClN2O
Molecular Weight
158.580000
Exact Mass
158.024691
SMILES
CCC1=C(C(=O)NC=N1)Cl
InChI
InChI=1S/C6H7ClN2O/c1-2-4-5(7)6(10)9-3-8-4/h3H,2H2,1H3,(H,8,9,10)
InChIKey
WCXWRFSKLBACLE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
39.25
TPSA
45.75
LogP / Solubility
WLOGP
0.99
MLOGP
0.86
XLogP3
0.9
Consensus LogP
0.92
Log S (ESOL)
-1.82
Class (ESOL)
Soluble
Log S (Ali)
-1.57
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.63
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)
-2.99
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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