![CAS 1338651-80-1 2-Amino-4-[(Boc-amino)methyl]pyrimidine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1338651-80-1.gif)
Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 1g, 0.1g, 0.25g, 5g
- Available purity: ≥95%
- Inventory rows with stock: 3
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1338651-80-1 / tert-butyl N-[(2-aminopyrimidin-4-yl)methyl]carbamate
Basic Information
CAS
1338651-80-1
Multi CAS
No
Molecular Formula
C10H16N4O2
Molecular Weight
224.260000
Exact Mass
224.127326
SMILES
CC(C)(C)OC(=O)NCC1=NC(=NC=C1)N
InChI
InChI=1S/C10H16N4O2/c1-10(2,3)16-9(15)13-6-7-4-5-12-8(11)14-7/h4-5H,6H2,1-3H3,(H,13,15)(H2,11,12,14)
InChIKey
RADYSDZDQYQKRV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
59.52
TPSA
90.13
LogP / Solubility
WLOGP
1.08
MLOGP
0.96
XLogP3
0.4
Consensus LogP
0.81
Log S (ESOL)
-2.06
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.26
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)
-3.32
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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