![CAS 1026582-88-6 5-[[4,5-Dimethoxy-2-(methylethyl)phenyl]methyl]-2,4-pyrimidinediamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1026582-88-6.gif)
CAS RN: 1026582-88-6
5-[[4,5-Dimethoxy-2-(methylethyl)phenyl]methyl]-2,4-pyrimidinediamine
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250114 | 5mg / 10mg / 25mg / 50mg | Confirm by inquiry | Shanghai | Inquiry |
- Product code: starshine_CAS1026582-88-6
- Purity/Analytical Methods: >99.0%
1026582-88-6 / 5-[(4,5-dimethoxy-2-propan-2-ylphenyl)methyl]pyrimidine-2,4-diamine
RO-3 | 2,4-Pyrimidinediamine, 5-[[4,5-dimethoxy-2-(1-methylethyl)phenyl]methyl]- | 5-(2-isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
Basic Information
CAS
1026582-88-6
Multi CAS
No
Molecular Formula
C16H22N4O2
Molecular Weight
302.370000
Exact Mass
302.174276
SMILES
CC(C)C1=CC(=C(C=C1CC2=CN=C(N=C2N)N)OC)OC
InChI
InChI=1S/C16H22N4O2/c1-9(2)12-7-14(22-4)13(21-3)6-10(12)5-11-8-19-16(18)20-15(11)17/h6-9H,5H2,1-4H3,(H4,17,18,19,20)
InChIKey
PYNPWUIBJMVRIG-UHFFFAOYSA-N
Synonyms
RO-3
2,4-Pyrimidinediamine, 5-[[4,5-dimethoxy-2-(1-methylethyl)phenyl]methyl]-
5-(2-isopropyl-4,5-dimethoxybenzyl)pyrimidine-2,4-diamine
RO3
5-[[4,5-Dimethoxy-2-(methylethyl)phenyl]methyl]-2,4-pyrimidinediamine
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
6
H-bond donors
2
Molar refractivity
87.3
TPSA
96.28
LogP / Solubility
WLOGP
2.37
MLOGP
2.1
XLogP3
2
Consensus LogP
2.16
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.19
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.88
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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