IMPPAT Phytochemical information: 
2,4,6-Tri-tert-butylpyrimidine

2,4,6-Tri-tert-butylpyrimidine
Summary

SMILES: CC(c1cc(nc(n1)C(C)(C)C)C(C)(C)C)(C)C
InChI: InChI=1S/C16H28N2/c1-14(2,3)11-10-12(15(4,5)6)18-13(17-11)16(7,8)9/h10H,1-9H3
InChIKey: VYWSYEDVFVGRGG-UHFFFAOYSA-N
DeepSMILES: CCcccncn6)CC)C)C))))CC)C)C)))))C)C
Scaffold Graph/Node/Bond level: c1cncnc1
Scaffold Graph/Node level: C1CNCNC1
Scaffold Graph level: C1CCCCC1
Functional groups: cnc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Organoheterocyclic compounds
ClassyFire Class: Diazines
ClassyFire Subclass: Pyrimidines and pyrimidine derivatives
Synonymous chemical names:
2,4,6-tri-(t-butyl)pyrimidine
External chemical identifiers:
CID:CID_3440137; ZINC:ZINC000000404126; SureChEMBL:SCHEMBL173244; MolPort-003-936-497
Chemical structure download


2,4,6-Tri-tert-butylpyrimidine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 248.41
Log P RDKit 4.37
Topological polar surface area (Å2) RDKit 25.78
Number of hydrogen bond acceptors RDKit 2
Number of hydrogen bond donors RDKit 0
Number of carbon atoms RDKit 16
Number of heavy atoms RDKit 18
Number of heteroatoms RDKit 2
Number of nitrogen atoms RDKit 2
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 12
Shape complexity RDKit 0.75
Number of rotatable bonds RDKit 3
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


2,4,6-Tri-tert-butylpyrimidine
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 0
Ghose filter RDKit Passed
Veber filter RDKit Good
Pfizer 3/75 filter RDKit Bad
GSK 4/400 filter RDKit Bad
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.681091


2,4,6-Tri-tert-butylpyrimidine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME Moderately soluble
Solubility class [Silicos-IT] SwissADME Moderately soluble
Blood Brain Barrier permeation SwissADME Yes
Gastrointestinal absorption SwissADME High
Log Kp (Skin permeation, cm/s) SwissADME -4.04
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME No
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME No
P-glycoprotein substrate SwissADME No