CAS RN: 1361537-47-4
N,N-Di-(tert-butoxycarbonyl)-5-iodopyrimidin-2-amine
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260505 | 25mg / 100mg | Out of stock | 15 business days | Inquiry |
- Product code: LINN929039
1361537-47-4 / tert-butyl N-(5-iodopyrimidin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
Basic Information
CAS
1361537-47-4
Multi CAS
No
Molecular Formula
C14H20IN3O4
Molecular Weight
421.230000
Exact Mass
421.049850
SMILES
CC(C)(C)OC(=O)N(C1=NC=C(C=N1)I)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H20IN3O4/c1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-16-7-9(15)8-17-10/h7-8H,1-6H3
InChIKey
JNGAFDIRARQTBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.57
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
89.7
TPSA
81.62
LogP / Solubility
WLOGP
3.76
MLOGP
3.33
XLogP3
3.1
Consensus LogP
3.4
Log S (ESOL)
-4.95
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.73
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.64
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.62
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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