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CAS 1171916-79-2 5-(Trifluoromethyl)pyrimidine-2,4-diol molecular structure lightbox
CAS RN: 1171916-79-2

5-(Trifluoromethyl)pyrimidine-2,4-diol

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  • Product code: starshine_CAS1171916-79-2
  • Purity/Analytical Methods: >99.0%
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1171916-79-2 / 5-(trifluoromethyl)-5H-pyrimidine-2,4-dione

Trifluoromethyluracil | 5-TFMU | RefChem:899612

Standard CAS: 1171916-79-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1171916-79-2
Multi CAS
Yes
Molecular Formula
C5H3F3N2O2
Molecular Weight
180.080000
Exact Mass
180.014662
SMILES
C1=NC(=O)NC(=O)C1C(F)(F)F
InChI
InChI=1S/C5H3F3N2O2/c6-5(7,8)2-1-9-4(12)10-3(2)11/h1-2H,(H,10,11,12)
InChIKey
MRXNHQUYKAKAAG-UHFFFAOYSA-N
Synonyms
Trifluoromethyluracil 5-TFMU RefChem:899612 5-(Trifluoromethyl)uracil Trifluorothymine

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.58
TPSA
58.53

LogP / Solubility

WLOGP
0.49
MLOGP
0.42
XLogP3
0.2
Consensus LogP
0.37
Log S (ESOL)
-1.26
Class (ESOL)
Soluble
Log S (Ali)
-1.39
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.23
Class (SILICOS-IT)
Soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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