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CAS 1263475-93-9 4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylic acid molecular structure lightbox
CAS RN: 1263475-93-9

4-(4-fluorophenyl)-6-isopropyl-2-(N-methylmethylsulfonamido)pyrimidine-5-carboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260412 100mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1263475-93-9
  • Purity/Analytical Methods: >99.0%
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1263475-93-9 / 4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidine-5-carboxylic acid

Standard CAS: 1263475-93-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1263475-93-9
Multi CAS
No
Molecular Formula
C16H18FN3O4S
Molecular Weight
367.400000
Exact Mass
367.100205
SMILES
CC(C)C1=NC(=NC(=C1C(=O)O)C2=CC=C(C=C2)F)N(C)S(=O)(=O)C
InChI
InChI=1S/C16H18FN3O4S/c1-9(2)13-12(15(21)22)14(10-5-7-11(17)8-6-10)19-16(18-13)20(3)25(4,23)24/h5-9H,1-4H3,(H,21,22)
InChIKey
CHMLXRMRDRNBMV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.31
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
1
Molar refractivity
91.72
TPSA
100.46

LogP / Solubility

WLOGP
2.5
MLOGP
2.22
XLogP3
2.1
Consensus LogP
2.27
Log S (ESOL)
-3.72
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.38
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.72
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
Yes
Log Kp (skin permeation)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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