CAS RN: 1820740-39-3
2-Chloro-4-morpholinopyrimidine-5-carbaldehyde
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS1820740-39-3
- Purity/Analytical Methods: >99.0%
1820740-39-3 / 2-chloro-4-morpholin-4-ylpyrimidine-5-carbaldehyde
Basic Information
CAS
1820740-39-3
Multi CAS
No
Molecular Formula
C9H10ClN3O2
Molecular Weight
227.650000
Exact Mass
227.046154
SMILES
C1COCCN1C2=NC(=NC=C2C=O)Cl
InChI
InChI=1S/C9H10ClN3O2/c10-9-11-5-7(6-14)8(12-9)13-1-3-15-4-2-13/h5-6H,1-4H2
InChIKey
NGKSZDVQUGXYAX-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
55.46
TPSA
55.32
LogP / Solubility
WLOGP
0.78
MLOGP
0.69
XLogP3
0.7
Consensus LogP
0.72
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.03
Class (SILICOS-IT)
Moderately 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)
-3.56
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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