![CAS 330785-84-7 5-PyriMidinecarboxylic acid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)- 1-pyrrolidinyl]- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/330785-84-7.gif)
CAS RN: 330785-84-7
5-PyriMidinecarboxylic acid, 4-[[(3-chloro-4-Methoxyphenyl)Methyl]aMino]-2-[(2S)-2-(hydroxyMethyl)- 1-pyrrolidinyl]-
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.20250408 | 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS330785-84-7
- Purity/Analytical Methods: >99.0%
330785-84-7 / 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[2-(hydroxymethyl)pyrrolidin-1-yl]pyrimidine-5-carboxylic acid
Basic Information
CAS
330785-84-7
Multi CAS
Yes
Molecular Formula
C18H21CLN4O4
Molecular Weight
392.800000
Exact Mass
392.125133
InChI
InChI=1S/C18H21ClN4O4/c1-27-15-5-4-11(7-14(15)19)8-20-16-13(17(25)26)9-21-18(22-16)23-6-2-3-12(23)10-24/h4-5,7,9,12,24H,2-3,6,8,10H2,1H3,(H,25,26)(H,20,21,22)/t12-/m0/s1
InChIKey
KJYHORVTWSYSQP-LBPRGKRZSA-N
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.39
Rotatable bonds
7
H-bond acceptors
7
H-bond donors
3
Molar refractivity
101.78
TPSA
107.81
LogP / Solubility
WLOGP
2.41
MLOGP
2.14
XLogP3
3
Consensus LogP
2.52
Log S (ESOL)
-3.66
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.52
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.05
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)
-3.41
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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