IMPPAT Phytochemical information: 
2-Hydroxy-4-amino-6-isopropylamino-s-triazine

2-Hydroxy-4-amino-6-isopropylamino-s-triazine
Summary

SMILES: CCNc1nc(N)[nH]c(=O)n1
InChI: InChI=1S/C5H9N5O/c1-2-7-4-8-3(6)9-5(11)10-4/h2H2,1H3,(H4,6,7,8,9,10,11)
InChIKey: XRVCXZWINJOORX-UHFFFAOYSA-N
DeepSMILES: CCNcncN)[nH]c=O)n6
Scaffold Graph/Node/Bond level: O=c1ncnc[nH]1
Scaffold Graph/Node level: OC1NCNCN1
Scaffold Graph level: CC1CCCCC1
Functional groups: cNC; cnc; cN; c[nH]c; c=O
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Triazines
ClassyFire Subclass: 1,3,5-triazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: pteridine alkaloids
Synonymous chemical names:
2-Hydroxy-4-amino-6-isopropylamino-s-triazine, 2-hydroxy-4-amino-6-isopropylamino-s-triazine
External chemical identifiers:
CID:CID_135398734; Molport-020-172-240
Chemical structure download


2-Hydroxy-4-amino-6-isopropylamino-s-triazine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 155.16
Log P RDKit -0.82
Topological polar surface area (Å2) RDKit 96.69
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 3
Number of carbon atoms RDKit 5
Number of heavy atoms RDKit 11
Number of heteroatoms RDKit 6
Number of nitrogen atoms RDKit 5
Number of sulfur atoms RDKit 0
Number of chiral carbon atoms RDKit 0
Stereochemical complexity RDKit 0
Number of sp hybridized carbon atoms RDKit 0
Number of sp2 hybridized carbon atoms RDKit 3
Number of sp3 hybridized carbon atoms RDKit 2
Shape complexity RDKit 0.4
Number of rotatable bonds RDKit 2
Number of aliphatic carbocycles RDKit 0
Number of aliphatic heterocycles RDKit 0
Number of aliphatic rings RDKit 0
Number of aromatic carbocycles RDKit 0
Number of aromatic heterocycles RDKit 1
Number of aromatic rings RDKit 1
Total number of rings RDKit 1
Number of saturated carbocycles RDKit 0
Number of saturated heterocycles RDKit 0
Number of saturated rings RDKit 0
Number of Smallest Set of Smallest Rings (SSSR) RDKit 1


2-Hydroxy-4-amino-6-isopropylamino-s-triazine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 filter RDKit Passed
Number of Ghose filter violations RDKit 2
Ghose filter RDKit Failed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Good
GSK 4/400 filter RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.518059


2-Hydroxy-4-amino-6-isopropylamino-s-triazine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Very soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -7.99
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME No
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No