Chemical identity

4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile

CAS 939431-68-2 · C20H16N6O

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-14825
PubChem CID486367
Name4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile
CAS RN939431-68-2
Molecular formulaC20H16N6O
Molecular weight356.39 g/mol
IUPAC name4-((6-amino-2-((4-cyanophenyl)amino)pyrimidin-4-yl)oxy)-3,5-dimethylbenzonitrile
InChIKeyQELKPCHCXREHAE-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 486367
Two-dimensional chemical structure of 4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile, CAS 939431-68-2
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 3 rings, includes aromatic atoms, includes aliphatic carbon. These statements are calculated from the published structure string.

Defined stereocentres0
Unassigned stereocentres0
Ring count3
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCC1=CC(=CC(=C1OC2=NC(=NC(=C2)N)NC3=CC=C(C=C3)C#N)C)C#N
InChINot listed
Formula from structureC20H16N6O
Molecular weight from structure356.39 g/mol

03Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of 4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from 4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C20H15N7O2
Candidate SMILES
Cc1cc(C#N)cc(C)c1Oc1cc(N)nc(N(N=O)c2ccc(C#N)cc2)n1

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 939431-68-2 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 939431-68-2 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

05Names and relationships

Associated parent compound

Etravirine

View API and impurity family

Other names

  • Etravirine Impurity 12
  • 4-({6-Amino-2-[(4-cyanophenyl)amino]pyrimidin-4-YL}oxy)-3,5-dimethylbenzonitrile
  • RefChem:509673
  • 458-850-7
  • 939431-68-2
  • X6ZC3L4U55
  • 4-[6-amino-2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3,5-dimethylbenzonitrile
  • 4-[[6-amino-2-[(4-cyanophenyl)amino]-4-pyrimidinyl]oxy]-3,5-dimethylbenzonitrile
  • GE-0012
  • UNII-X6ZC3L4U55
  • SCHEMBL247047
  • DTXSID20333145

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources