![CAS 1523412-59-0 (S)-8-((R)-3-methylmorpholino)-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6(2H)-one molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1523412-59-0.gif)
CAS RN: 1523412-59-0
(S)-8-((R)-3-methylmorpholino)-2-(trifluoromethyl)-3,4-dihydro-1H-pyrimido[1,2-a]pyrimidin-6(2H)-one
- Product code: SSC-062088
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 0.1g | ≥95% | 0 Out of Stock | Beijing | Inquiry |
1523412-59-0 / (8S)-2-[(3R)-3-methylmorpholin-4-yl]-8-(trifluoromethyl)-6,7,8,9-tetrahydropyrimido[1,2-a]pyrimidin-4-one
Basic Information
CAS
1523412-59-0
Multi CAS
No
Molecular Formula
C13H17F3N4O2
Molecular Weight
318.290000
Exact Mass
318.130360
SMILES
C[C@@H]1COCCN1C2=CC(=O)N3CC[C@H](NC3=N2)C(F)(F)F
InChI
InChI=1S/C13H17F3N4O2/c1-8-7-22-5-4-19(8)10-6-11(21)20-3-2-9(13(14,15)16)17-12(20)18-10/h6,8-9H,2-5,7H2,1H3,(H,17,18)/t8-,9+/m1/s1
InChIKey
KJCMHWUVQPPPCG-BDAKNGLRSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
1
H-bond acceptors
6
H-bond donors
1
Molar refractivity
74.21
TPSA
59.39
LogP / Solubility
WLOGP
1.21
MLOGP
1.08
XLogP3
1
Consensus LogP
1.1
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.05
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.86
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3.5
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