Summary

IMPPAT Phytochemical identifier: IMPHY016319

Phytochemical name: 2,4,6-Tri-tert-butylpyrimidine

Synonymous chemical names:
2,4,6-tri-(t-butyl)pyrimidine

External chemical identifiers:
CID:3440137, ZINC:ZINC000000404126, SureChEMBL:SCHEMBL173244, MolPort-003-936-497

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Chemical structure information

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

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cncnc1

Scaffold Graph/Node level:
C1CNCNC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrimidines and pyrimidine derivatives

NP-Likeness score: -0.679

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Chemical structure download