ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1233987
CHEMBL1233987
Compound Name DIAMINOPYRIMIDINE
ChEMBL Synonyms Diaminopyrimidine
Max Phase 0
Trade Names
Molecular Formula C4H6N4

Additional synonyms for CHEMBL1233987 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccnc(N)n1
Standard InChI InChI=1S/C4H6N4/c5-3-1-2-7-4(6)8-3/h1-2H,(H4,5,6,7,8)
Standard InChI Key YAAWASYJIRZXSZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1233987

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
110.1 110.0592 -0.36 0 77.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 4 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.89 -.4 -.52 1 8 0.48

Structural Alerts

There are 1 structural alerts for CHEMBL1233987. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YAAWASYJIRZXSZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1233987



ACToR 156-81-0
Brenda 43029 45073
ChemicalBook CB8763402
eMolecules 511859
EPA CompTox Dashboard DTXSID70166021
FDA SRS L5ZY0JJP5J
IBM Patent System 08D1AA818654DD5BBD1865150ABE60F2
MolPort MolPort-002-472-891
Nikkaji J79.463E
NMRShiftDB 20045934
PDBe LG3
PubChem 67431
PubChem: Thomson Pharma 15297049
SureChEMBL SCHEMBL53016 SCHEMBL18583192
ZINC ZINC000001661391

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YAAWASYJIRZXSZ-UHFFFAOYSA-N spacer
spacer