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CAS 1404192-12-6 3-[(6-Methoxy-pyriMidin-4-yl)-Methyl-aMino]-piperidine-1-carboxylic acid tert-butyl ester molecular structure lightbox
CAS RN: 1404192-12-6

3-[(6-Methoxy-pyriMidin-4-yl)-Methyl-aMino]-piperidine-1-carboxylic acid tert-butyl ester

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250106 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1404192-12-6
  • Purity/Analytical Methods: >99.0%
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1404192-12-6 / tert-butyl 3-[(6-methoxypyrimidin-4-yl)-methylamino]piperidine-1-carboxylate

Standard CAS: 1404192-12-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1404192-12-6
Multi CAS
No
Molecular Formula
C16H26N4O3
Molecular Weight
322.400000
Exact Mass
322.200491
SMILES
CC(C)(C)OC(=O)N1CCCC(C1)N(C)C2=CC(=NC=N2)OC
InChI
InChI=1S/C16H26N4O3/c1-16(2,3)23-15(21)20-8-6-7-12(10-20)19(4)13-9-14(22-5)18-11-17-13/h9,11-12H,6-8,10H2,1-5H3
InChIKey
KQXNWBKZFANNKM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.69
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
87.82
TPSA
67.79

LogP / Solubility

WLOGP
2.32
MLOGP
2.06
XLogP3
2.4
Consensus LogP
2.26
Log S (ESOL)
-3.3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.88
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
3

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