4-[(2-Amino-6-chloropyrimidin-4-yl)amino]benzonitrile

HCID 240806

Notes Reactions

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Basic information

CAS: 91183-10-7
Standard SMILES: N#Cc1ccc(Nc2cc(Cl)nc(N)n2)cc1
InChIKey: NMQBPKUHKFOZEN-UHFFFAOYSA-N
Molecular formula: C11H8ClN5
Average molar mass: 245.67 g/mol
Monoisotopic mass: 245.04682294

Names & identifiers

Preferred name: 4-[(2-Amino-6-chloropyrimidin-4-yl)amino]benzonitrile
IUPAC: 4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile
English name: 4-(4-aMino-6-chloropyriMidin-2-ylaMino)benzonitrile
Molecular formula: C11H8ClN5
Molecular weight: 245.66772

Names & synonyms

4-[(2-amino-6-chloropyrimidin-4-yl)amino]benzonitrile91183-10-74-((2-Amino-6-chloropyrimidin-4-yl)amino)benzonitrileNSC47523SCHEMBL2879724DTXSID90286775NMQBPKUHKFOZEN-UHFFFAOYSA-NNSC-47523AKOS019302649

Database identifiers

CAS: 91183-10-7
PubChem CID: 240806
DTXSID: DTXSID90286775

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 87.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 293

Related reactions

4 records

New reaction record

HRID 16425As productuspto-grants-2010_06

HRID 16458As reactantuspto-grants-2010_06

HRID 141097As reactantTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

HRID 159906As productTraining data from https://doi.org/10.1039/C8SC04228D (9/10)

Compound notes

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