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CAS 58042-96-9 (5RS)-5-Ethyl-6-diimino-5-phenyl-5,6-dihydropyrimidin-2,4-(1H,3H)-dione molecular structure lightbox
CAS RN: 58042-96-9

(5RS)-5-Ethyl-6-diimino-5-phenyl-5,6-dihydropyrimidin-2,4-(1H,3H)-dione

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250529 5mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS58042-96-9
  • Purity/Analytical Methods: >99.0%
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58042-96-9 / 6-amino-5-ethyl-5-phenylpyrimidine-2,4-dione

Standard CAS: 58042-96-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
58042-96-9
Multi CAS
Yes
Molecular Formula
C12H13N3O2
Molecular Weight
231.250000
Exact Mass
231.100777
InChI
InChI=1S/C12H13N3O2/c1-2-12(8-6-4-3-5-7-8)9(13)14-11(17)15-10(12)16/h3-7H,2H2,1H3,(H3,13,14,15,16,17)
InChIKey
HUYKEYWPDBRCSH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.57
TPSA
84.55

LogP / Solubility

WLOGP
0.94
MLOGP
0.83
XLogP3
0.4
Consensus LogP
0.72
Log S (ESOL)
-2
Class (ESOL)
Soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
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)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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