![CAS 173458-97-4 4H-Pyrrolo[2,3-d]pyriMidin-4-one, 3,7-dihydro-6-(4-Methoxyphenyl)- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/173458-97-4.gif)
CAS RN: 173458-97-4
4H-Pyrrolo[2,3-d]pyriMidin-4-one, 3,7-dihydro-6-(4-Methoxyphenyl)-
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250828 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS173458-97-4
- Purity/Analytical Methods: >99.0%
173458-97-4 / 6-(4-methoxyphenyl)-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
Basic Information
CAS
173458-97-4
Multi CAS
No
Molecular Formula
C13H11N3O2
Molecular Weight
241.240000
Exact Mass
241.085127
SMILES
COC1=CC=C(C=C1)C2=CC3=C(N2)N=CNC3=O
InChI
InChI=1S/C13H11N3O2/c1-18-9-4-2-8(3-5-9)11-6-10-12(16-11)14-7-15-13(10)17/h2-7H,1H3,(H2,14,15,16,17)
InChIKey
WXLDAMGBNHAYSE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
68.7
TPSA
70.77
LogP / Solubility
WLOGP
1.93
MLOGP
1.7
XLogP3
1.5
Consensus LogP
1.71
Log S (ESOL)
-3.03
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.93
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.82
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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