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CAS 1099597-81-5 (2,6-DICHLOROPYRIMIDIN-4-YL)-(4-FLUOROPHENYL)METHANONE molecular structure lightbox
CAS RN: 1099597-81-5

(2,6-DICHLOROPYRIMIDIN-4-YL)-(4-FLUOROPHENYL)METHANONE

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Batchno.20260111 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1099597-81-5
  • Purity/Analytical Methods: >99.0%
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1099597-81-5 / (2,6-dichloropyrimidin-4-yl)-(4-fluorophenyl)methanone

(2,6-Dichloropyrimidin-4-yl)-(4-fluorophenyl)methanone | MFCD11100517 | C11H5Cl2FN2O

Standard CAS: 1099597-81-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1099597-81-5
Multi CAS
No
Molecular Formula
C11H5Cl2FN2O
Molecular Weight
271.070000
Exact Mass
269.976296
SMILES
C1=CC(=CC=C1C(=O)C2=CC(=NC(=N2)Cl)Cl)F
InChI
InChI=1S/C11H5Cl2FN2O/c12-9-5-8(15-11(13)16-9)10(17)6-1-3-7(14)4-2-6/h1-5H
InChIKey
QIULZDCQGAXJIB-UHFFFAOYSA-N
Synonyms
(2,6-Dichloropyrimidin-4-yl)-(4-fluorophenyl)methanone MFCD11100517 C11H5Cl2FN2O (2,6-Dichloropyrimidin-4-yl)(4-fluorophenyl)methanone 2,4-dichloro-6-(4-fluorobenzoyl)pyrimidine

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
12
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
61.88
TPSA
42.85

LogP / Solubility

WLOGP
3.15
MLOGP
2.78
XLogP3
3.9
Consensus LogP
3.28
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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