CAS RN: 1579251-94-7
5-Pyrimidinecarboxylic acid,4-(2-chloro-4-fluorophenyl)-1,4-dihydro-6-methyl-2-(2-thiazolyl)-,methyl ester,(4R)-
- Product code: SSC-066606
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: 0.1g, 0.25g, 1g
- Available purity: ≥95%
- Inventory rows with stock: 2
- 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.
1579251-94-7 / methyl (4R)-4-(2-chloro-4-fluorophenyl)-6-methyl-2-(1,3-thiazol-2-yl)-1,4-dihydropyrimidine-5-carboxylate
Basic Information
CAS
1579251-94-7
Multi CAS
No
Molecular Formula
C16H13ClFN3O2S
Molecular Weight
365.800000
Exact Mass
365.040104
SMILES
CC1=C([C@@H](N=C(N1)C2=NC=CS2)C3=C(C=C(C=C3)F)Cl)C(=O)OC
InChI
InChI=1S/C16H13ClFN3O2S/c1-8-12(16(22)23-2)13(10-4-3-9(18)7-11(10)17)21-14(20-8)15-19-5-6-24-15/h3-7,13H,1-2H3,(H,20,21)/t13-/m0/s1
InChIKey
QMZPEPRAOFNSQH-ZDUSSCGKSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
11
Fraction Csp3
0.19
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
1
Molar refractivity
90.65
TPSA
63.58
LogP / Solubility
WLOGP
3.47
MLOGP
3.08
XLogP3
3
Consensus LogP
3.18
Log S (ESOL)
-4.44
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.49
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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