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CAS 1268490-12-5 Urea, N-[3,5-dichloro-4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]-N’-[3-(trifluoromethyl)phenyl]- molecular structure lightbox
CAS RN: 1268490-12-5

Urea, N-[3,5-dichloro-4-[[6-(methylamino)-4-pyrimidinyl]oxy]phenyl]-N’-[3-(trifluoromethyl)phenyl]-

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Batchno.20260108 5mg / 25mg / 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1268490-12-5
  • Purity/Analytical Methods: >99.0%
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1268490-12-5 / 1-[3,5-dichloro-4-[6-(methylamino)pyrimidin-4-yl]oxyphenyl]-3-[3-(trifluoromethyl)phenyl]urea

Standard CAS: 1268490-12-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1268490-12-5
Multi CAS
No
Molecular Formula
C19H14Cl2F3N5O2
Molecular Weight
472.200000
Exact Mass
471.047665
SMILES
CNC1=CC(=NC=N1)OC2=C(C=C(C=C2Cl)NC(=O)NC3=CC=CC(=C3)C(F)(F)F)Cl
InChI
InChI=1S/C19H14Cl2F3N5O2/c1-25-15-8-16(27-9-26-15)31-17-13(20)6-12(7-14(17)21)29-18(30)28-11-4-2-3-10(5-11)19(22,23)24/h2-9H,1H3,(H,25,26,27)(H2,28,29,30)
InChIKey
QOQADIYOLOHRAW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
18
Fraction Csp3
0.11
Rotatable bonds
5
H-bond acceptors
5
H-bond donors
3
Molar refractivity
112.2
TPSA
88.17

LogP / Solubility

WLOGP
6.28
MLOGP
5.56
XLogP3
5.1
Consensus LogP
5.65
Log S (ESOL)
-6.82
Class (ESOL)
Insoluble
Log S (Ali)
-7.97
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.54
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
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)
-1.14

Drug-likeness / Medicinal Chemistry

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

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