N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-[3-(hydroxymethyl)phenyl]-2,4-pyrimidinediamine

HCID 22061121
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Basic information

Standard SMILES
OCc1cccc(Nc2nc(Nc3ccc4c(c3)OCCO4)ncc2F)c1
InChIKey
QBYLXJBJGNEEHG-UHFFFAOYSA-N
Molecular formula
C19H17FN4O3
Average molar mass
368.4 g/mol
Monoisotopic mass
368.12846858

Names & identifiers

Preferred name
N2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-[3-(hydroxymethyl)phenyl]-2,4-pyrimidinediamine
IUPAC
[3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-5-fluoropyrimidin-4-yl]amino]phenyl]methanol

Names & synonyms

SCHEMBL655437QBYLXJBJGNEEHG-UHFFFAOYSA-NN2-(3,4-ethylenedioxyphenyl)-5-fluoro-N4-[3-(hydroxymethyl)phenyl]-2,4-pyrimidinediamine

Database identifiers

PubChem CID
22061121

Properties

Computed structural properties

XLogP
2.9
Topological polar surface area
88.5 Ų
Hydrogen bond donors
3
Hydrogen bond acceptors
8
Rotatable bonds
5
Heavy atoms
27

Related reactions

25 records
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Linked notes

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