N2,N4-bis(4-cyanomethylphenyl)-5-ethoxycarbonyl-2,4-pyrimidinediamine

HCID 22060774
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Basic information

Standard SMILES
CCOC(=O)c1cnc(Nc2ccc(CC#N)cc2)nc1Nc1ccc(CC#N)cc1
InChIKey
OBKBNJHVNUSTAR-UHFFFAOYSA-N
Molecular formula
C23H20N6O2
Average molar mass
412.4 g/mol
Monoisotopic mass
412.1647739

Names & identifiers

Preferred name
N2,N4-bis(4-cyanomethylphenyl)-5-ethoxycarbonyl-2,4-pyrimidinediamine
IUPAC
ethyl 2,4-bis[4-(cyanomethyl)anilino]pyrimidine-5-carboxylate

Names & synonyms

SCHEMBL654669OBKBNJHVNUSTAR-UHFFFAOYSA-NN2,N4-bis(4-cyanomethylphenyl)-5-ethoxycarbonyl-2,4-pyrimidinediamine

Database identifiers

PubChem CID
22060774

Properties

Computed structural properties

XLogP
4
Topological polar surface area
124 Ų
Hydrogen bond donors
2
Hydrogen bond acceptors
8
Rotatable bonds
9
Heavy atoms
31

Related reactions

24 records
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Linked notes

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