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CAS 138724-53-5 N-(4,6-dimethoxy-2-pyrimidinyl)-N-[3-(ethylsulfonyl)-2-pyridinyl]urea molecular structure lightbox
CAS RN: 138724-53-5

N-(4,6-dimethoxy-2-pyrimidinyl)-N-[3-(ethylsulfonyl)-2-pyridinyl]urea

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250816 10mg / 25mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS138724-53-5
  • Purity/Analytical Methods: >99.0%
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138724-53-5 / 1-(4,6-dimethoxypyrimidin-2-yl)-1-(3-ethylsulfonyl-2-pyridinyl)urea

Standard CAS: 138724-53-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
138724-53-5
Multi CAS
No
Molecular Formula
C14H17N5O5S
Molecular Weight
367.380000
Exact Mass
367.095040
SMILES
CCS(=O)(=O)C1=C(N=CC=C1)N(C2=NC(=CC(=N2)OC)OC)C(=O)N
InChI
InChI=1S/C14H17N5O5S/c1-4-25(21,22)9-6-5-7-16-12(9)19(13(15)20)14-17-10(23-2)8-11(18-14)24-3/h5-8H,4H2,1-3H3,(H2,15,20)
InChIKey
YKUAHBLGZCTWPS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
88.82
TPSA
137.6

LogP / Solubility

WLOGP
0.9
MLOGP
0.81
XLogP3
0.4
Consensus LogP
0.7
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.51
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
Low
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)
-4.32

Drug-likeness / Medicinal Chemistry

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

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