IMPPAT Phytochemical information: 
7-Benzylaminooxazolo[5,4-d]pyrimidine
7-Benzylaminooxazolo[5,4-d]pyrimidine
Summary

SMILES: c1ccc(cc1)CNc1ncnc2c1nco2
InChI: InChI=1S/C12H10N4O/c1-2-4-9(5-3-1)6-13-11-10-12(15-7-14-11)17-8-16-10/h1-5,7-8H,6H2,(H,13,14,15)
InChIKey: DSZHCAUNXUQJBI-UHFFFAOYSA-N
DeepSMILES: cccccc6))CNcncncc6nco5
Scaffold Graph/Node/Bond level: c1ccc(CNc2ncnc3ocnc23)cc1
Scaffold Graph/Node level: C1CCC(CNC2NCNC3OCNC23)CC1
Scaffold Graph level: C1CCC(CCC2CCCC3CCCC32)CC1
Functional groups: cNC; cnc; coc
Chemical classification
ClassyFire Kingdom: Organic compounds
ClassyFire Superclass: Benzenoids
ClassyFire Class: Benzene and substituted derivatives
ClassyFire Subclass: Benzylamines
NP Classifier Biosynthetic pathway: Alkaloids
Synonymous chemical names:
7-benzyl amino oxazolo-[5,4-d]-pyrimidine
External chemical identifiers:
CID:CID_15693439
Chemical structure download
2D:2D MOL2D MOL22D SDF
3D:3D MOL3D MOL23D SDF3D PDB3D PDBQT
7-Benzylaminooxazolo[5,4-d]pyrimidine
Physicochemical properties
Property name Tool Property value
Molecular weight (g/mol) RDKit 226.24
Log P RDKit 2.23
Topological polar surface area (Å2) RDKit 63.84
Number of hydrogen bond acceptors RDKit 5
Number of hydrogen bond donors RDKit 1
Number of carbon atoms RDKit 12
Number of heavy atoms RDKit 17
Number of heteroatoms RDKit 5
Number of nitrogen atoms RDKit 4
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 11
Number of sp3 hybridized carbon atoms RDKit 1
Shape complexity RDKit 0.08
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 1
Number of aromatic heterocycles RDKit 2
Number of aromatic rings RDKit 3
Total number of rings RDKit 3
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 3
7-Benzylaminooxazolo[5,4-d]pyrimidine
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 Good
Weighted quantitative estimate of drug-likeness (QEDw) score RDKit 0.741477
7-Benzylaminooxazolo[5,4-d]pyrimidine
ADME properties
Property nameToolProperty value
Bioavailability score SwissADME 0.55
Solubility class [ESOL] SwissADME 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 -6.24
Number of PAINS structural alerts SwissADME 0
Number of Brenk structural alerts SwissADME 0
CYP1A2 inhibitor SwissADME Yes
CYP2C19 inhibitor SwissADME Yes
CYP2C9 inhibitor SwissADME No
CYP2D6 inhibitor SwissADME Yes
CYP3A4 inhibitor SwissADME Yes
P-glycoprotein substrate SwissADME No