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CAS 223609-09-4 t-Butyl 4-hydroxy-7,8-dihydropyrido[4,3-d]pyriMidine-6(5H)-carboxylate molecular structure lightbox
CAS RN: 223609-09-4

t-Butyl 4-hydroxy-7,8-dihydropyrido[4,3-d]pyriMidine-6(5H)-carboxylate

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250708 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS223609-09-4
  • Purity/Analytical Methods: >99.0%
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223609-09-4 / tert-butyl 4-oxo-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate

Standard CAS: 223609-09-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
223609-09-4
Multi CAS
No
Molecular Formula
C12H17N3O3
Molecular Weight
251.280000
Exact Mass
251.126991
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C1)C(=O)NC=N2
InChI
InChI=1S/C12H17N3O3/c1-12(2,3)18-11(17)15-5-4-9-8(6-15)10(16)14-7-13-9/h7H,4-6H2,1-3H3,(H,13,14,16)
InChIKey
PRFOBVCTOOEZJN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
65.21
TPSA
75.29

LogP / Solubility

WLOGP
1.06
MLOGP
0.94
Consensus LogP
0.67
Log S (ESOL)
-2.31
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.39
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.18
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)
-3.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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