IMPPAT Phytochemical information: 
6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine
6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine
Summary

SMILES: O=CNNc1nc(NC(C)C)nc(n1)NC(C)C
InChI: InChI=1S/C10H19N7O/c1-6(2)12-8-14-9(13-7(3)4)16-10(15-8)17-11-5-18/h5-7H,1-4H3,(H,11,18)(H3,12,13,14,15,16,17)
InChIKey: BLEYQQMGXTVTNX-UHFFFAOYSA-N
DeepSMILES: O=CNNcncNCC)C)))ncn6)NCC)C
Scaffold Graph/Node/Bond level: c1ncncn1
Scaffold Graph/Node level: C1NCNCN1
Scaffold Graph level: C1CCCCC1
Functional groups: cNNC=O; cnc; cNC
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Triazines
ClassyFire Subclass: Aminotriazines
NP Classifier Biosynthetic pathway: Alkaloids
NP Classifier Superclass: Pseudoalkaloids
NP Classifier Class: Phenylalanine-derived alkaloids
Synonymous chemical names:
6-(2-formylhydrazino)-n,n-bis(isopropyl)-1,3,5-triazine-2,4-diamine
External chemical identifiers:
CID:CID_620001
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 253.31
Log P RDKit 0.59
Topological polar surface area (Å2) RDKit 103.86
Number of hydrogen bond acceptors RDKit 7
Number of hydrogen bond donors RDKit 4
Number of carbon atoms RDKit 10
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 8
Number of nitrogen atoms RDKit 7
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 4
Number of sp3 hybridized carbon atoms RDKit 6
Shape complexity RDKit 0.6
Number of rotatable bonds RDKit 6
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
6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine
Drug-likeness properties
Property nameToolProperty value
Number of Lipinski’s rule of 5 violations RDKit 0
Lipinski’s rule of 5 RDKit Passed
Number of Ghose rule violations RDKit 0
Ghose rule RDKit Passed
Veber rule RDKit Good
Egan rule RDKit Good
GSK 4/400 rule RDKit Good
Pfizer 3/75 rule RDKit Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.42
6-(2-Formylhydrazino)-N,N'-bis(isopropyl)-1,3,5-triazine-2,4-diamine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Soluble
Solubility class [Silicos-IT] SwissADME Soluble
Blood Brain Barrier permeation SwissADME No
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -6.39
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 1
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME No
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME Yes