Metabolite cycloguanil

Name
cycloguanil
Description
Not Available
Structure
3D
Similar Structures
Synonyms
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 251.715
Monoisotopic: 251.09377318
Chemical Formula
C11H14ClN5
InChI Key
QMNFFXRFOJIOKZ-UHFFFAOYSA-N
InChI
InChI=1S/C11H14ClN5/c1-11(2)16-9(13)15-10(14)17(11)8-5-3-7(12)4-6-8/h3-6H,1-2H3,(H4,13,14,15,16)
IUPAC Name
1-(4-chlorophenyl)-6,6-dimethyl-1,6-dihydro-1,3,5-triazine-2,4-diamine
SMILES
CC1(C)NC(=N)NC(=N)N1C1=CC=C(Cl)C=C1
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-052r-4390000000-1edd03719f1f4fb87953
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b5c23e6ab8e247e7c4c3
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-bf137a8fa699f59b8d9d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-5b7cce636d78dda1a96e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-4a3441a27a359f3794ae
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8960000000-5d24a1f0fdfeb4645dd4
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-6900000000-4fdc829212fc1908bd1e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-bf137a8fa699f59b8d9d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-b5c23e6ab8e247e7c4c3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9500000000-4a3441a27a359f3794ae
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0390000000-5b7cce636d78dda1a96e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0uxu-6900000000-4fdc829212fc1908bd1e
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-8960000000-5d24a1f0fdfeb4645dd4
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]-154.5593461
predicted
DarkChem Lite v0.1.0
[M-H]-154.4297461
predicted
DarkChem Lite v0.1.0
[M-H]-161.42249
predicted
DeepCCS 1.0 (2019)
[M-H]-154.5593461
predicted
DarkChem Lite v0.1.0
[M-H]-154.4297461
predicted
DarkChem Lite v0.1.0
[M-H]-161.42249
predicted
DeepCCS 1.0 (2019)
[M+H]+156.0637461
predicted
DarkChem Lite v0.1.0
[M+H]+156.0977461
predicted
DarkChem Lite v0.1.0
[M+H]+163.78049
predicted
DeepCCS 1.0 (2019)
[M+H]+156.0637461
predicted
DarkChem Lite v0.1.0
[M+H]+156.0977461
predicted
DarkChem Lite v0.1.0
[M+H]+163.78049
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.0727461
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0287461
predicted
DarkChem Lite v0.1.0
[M+Na]+169.87363
predicted
DeepCCS 1.0 (2019)
[M+Na]+155.0727461
predicted
DarkChem Lite v0.1.0
[M+Na]+155.0287461
predicted
DarkChem Lite v0.1.0
[M+Na]+169.87363
predicted
DeepCCS 1.0 (2019)
Human Metabolome Database
HMDB0060974
ChemSpider
8697
BindingDB
18792
ChEBI
135029
ChEMBL
CHEMBL747
ZINC
ZINC000000001233
PDBe Ligand
1CY
Wikipedia
Cycloguanil
Predicted Properties
PropertyValueSource
Water Solubility0.246 mg/mLALOGPS
logP1.06ALOGPS
logP1.7Chemaxon
logS-3ALOGPS
pKa (Strongest Acidic)16.13Chemaxon
pKa (Strongest Basic)8.18Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area80 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity68.84 m3·mol-1Chemaxon
Polarizability25.51 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon