CAS RN: 1956319-01-9
2-Methoxyhexahydropyrimidine-5-carbaldehyde
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS1956319-01-9
- Purity/Analytical Methods: >99.0%
1956319-01-9 / 2-methoxy-1,3-diazinane-5-carbaldehyde
Basic Information
CAS
1956319-01-9
Multi CAS
No
Molecular Formula
C6H12N2O2
Molecular Weight
144.170000
Exact Mass
144.089878
SMILES
COC1NCC(CN1)C=O
InChI
InChI=1S/C6H12N2O2/c1-10-6-7-2-5(4-9)3-8-6/h4-8H,2-3H2,1H3
InChIKey
DIQQXPTXYARVIR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
2
Molar refractivity
36.36
TPSA
50.36
LogP / Solubility
WLOGP
-1.08
MLOGP
-0.95
XLogP3
-1.3
Consensus LogP
-1.11
Log S (ESOL)
0.08
Class (ESOL)
Highly soluble
Log S (Ali)
0.03
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.06
Class (SILICOS-IT)
Highly soluble
ADME
GI absorption
Low
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)
-4.36
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
1.5
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