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CAS 717-88-4 2-aMino-6-benzylpyriMidin-4(1H)-one molecular structure lightbox
CAS RN: 717-88-4

2-aMino-6-benzylpyriMidin-4(1H)-one

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250803 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS717-88-4
  • Purity/Analytical Methods: >99.0%
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717-88-4 / 2-amino-4-benzyl-1H-pyrimidin-6-one

Standard CAS: 717-88-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
717-88-4
Multi CAS
Yes
Molecular Formula
C11H11N3O
Molecular Weight
201.220000
Exact Mass
201.090212
InChI
InChI=1S/C11H11N3O/c12-11-13-9(7-10(15)14-11)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H3,12,13,14,15)
InChIKey
ICVOELCHCKJETJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.52
TPSA
71.77

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
0.6
Consensus LogP
0.79
Log S (ESOL)
-2.14
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.99
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)
-3.28

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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