NAV

4-Imino-5-methidyl-2-trifluoromethylpyrimidine

Identification

Generic Name
4-Imino-5-methidyl-2-trifluoromethylpyrimidine
DrugBank Accession Number
DB02885
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 175.1113
Monoisotopic: 175.035731758
Chemical Formula
C6H4F3N3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThiamine-phosphate synthaseNot AvailableBacillus subtilis (strain 168)
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as hydropyrimidines. These are compounds containing a hydrogenated pyrimidine ring (i.e. containing less than the maximum number of double bonds.).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Hydropyrimidines
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organofluorides / Hydrocarbon derivatives / Alkyl fluorides
Substituents
5,6-dihydropyrimidine / Aliphatic heteromonocyclic compound / Alkyl fluoride / Alkyl halide / Azacycle / Hydrocarbon derivative / Hydropyrimidine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organofluoride
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
921227-53-4
InChI Key
YKFRUALXTUDSBW-UHFFFAOYSA-N
InChI
InChI=1S/C6H4F3N3/c1-3-2-11-5(6(7,8)9)12-4(3)10/h2,10H,1H2
IUPAC Name
5-methylidene-2-(trifluoromethyl)-4,5-dihydropyrimidin-4-imine
SMILES
FC(F)(F)C1=NC(=N)C(=C)C=N1

References

General References
Not Available
PubChem Compound
4635111
PubChem Substance
46507639
ChemSpider
20111958
PDBe Ligand
IFP
PDB Entries
1g6c / 3nm1 / 3o15

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
logP0.56Chemaxon
pKa (Strongest Basic)1.93Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area48.57 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity46.52 m3·mol-1Chemaxon
Polarizability12.63 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9573
Blood Brain Barrier+0.9018
Caco-2 permeable+0.5357
P-glycoprotein substrateNon-substrate0.7602
P-glycoprotein inhibitor INon-inhibitor0.6078
P-glycoprotein inhibitor IINon-inhibitor0.7947
Renal organic cation transporterNon-inhibitor0.7591
CYP450 2C9 substrateNon-substrate0.8866
CYP450 2D6 substrateNon-substrate0.7866
CYP450 3A4 substrateNon-substrate0.6846
CYP450 1A2 substrateNon-inhibitor0.5479
CYP450 2C9 inhibitorNon-inhibitor0.8497
CYP450 2D6 inhibitorNon-inhibitor0.8648
CYP450 2C19 inhibitorNon-inhibitor0.7128
CYP450 3A4 inhibitorNon-inhibitor0.7556
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7863
Ames testNon AMES toxic0.5854
CarcinogenicityNon-carcinogens0.8485
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.9789 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9698
hERG inhibition (predictor II)Non-inhibitor0.9328
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9700000000-6a5f48a9cee0ce8e272b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-8d3705619104b9c4226e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-c065f5e107ce45c111f7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0900000000-832bbf9ff67048273cf0
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-e22a0110339387dc6ed4
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f92-9300000000-627167c9a611b17fb436
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-2900000000-443cda86c6ec5aef71b3
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-133.69373
predicted
DeepCCS 1.0 (2019)
[M+H]+136.24704
predicted
DeepCCS 1.0 (2019)
[M+Na]+144.7152
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Thiamine-phosphate synthase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Thiamine-phosphate diphosphorylase activity
Specific Function
Condenses 4-methyl-5-(beta-hydroxyethyl)thiazole monophosphate (THZ-P) and 2-methyl-4-amino-5-hydroxymethyl pyrimidine pyrophosphate (HMP-PP) to form thiamine monophosphate (TMP). Is also able to u...
Gene Name
thiE
Uniprot ID
P39594
Uniprot Name
Thiamine-phosphate synthase
Molecular Weight
23680.755 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at December 13, 2023 13:52