N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

C25H19FN4O3 — CID 50783672

IUPACN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
InChIInChI=1S/C25H19FN4O3/c26-18-6-4-16(5-7-18)21-14-24(28-15-27-21)29-19-3-1-2-17(12-19)25(31)30-20-8-9-22-23(13-20)33-11-10-32-22/h1-9,12-15H,10-11H2,(H,30,31)(H,27,28,29)
InChIKeySNLPTACIAFVNGC-UHFFFAOYSA-N
MW442.45 g/mol
LogP5.05
Rot. Bonds5

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (PubChem CID 50783672) has the molecular formula C25H19FN4O3 and a molecular weight of 442.45 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.

Molecular Properties

Compound NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
PubChem CID50783672
Molecular FormulaC25H19FN4O3
Molecular Weight442.45 g/mol
Exact Mass442.14
IUPAC NameN-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide
SMILESO=C(Nc1ccc2c(c1)OCCO2)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1
InChIInChI=1S/C25H19FN4O3/c26-18-6-4-16(5-7-18)21-14-24(28-15-27-21)29-19-3-1-2-17(12-19)25(31)30-20-8-9-22-23(13-20)33-11-10-32-22/h1-9,12-15H,10-11H2,(H,30,31)(H,27,28,29)
InChIKeySNLPTACIAFVNGC-UHFFFAOYSA-N
XLogP5.05
TPSA85.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.45
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide (CID 50783672) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide.
What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is O=C(Nc1ccc2c(c1)OCCO2)c1cccc(Nc2cc(-c3ccc(F)cc3)ncn2)c1.
What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
The InChIKey is SNLPTACIAFVNGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN4O3/c26-18-6-4-16(5-7-18)21-14-24(28-15-27-21)29-19-3-1-2-17(12-19)25(31)30-20-8-9-22-23(13-20)33-11-10-32-22/h1-9,12-15H,10-11H2,(H,30,31)(H,27,28,29).
What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide?
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide has a molecular weight of 442.45 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]benzamide is sourced from PubChem (CID 50783672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).