3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

C26H20N4O2 — CID 59596313

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C26H20N4O2/c27-25-21-6-1-2-7-22(21)26(30-25,20-8-9-23-24(13-20)32-11-10-31-23)19-5-3-4-17(12-19)18-14-28-16-29-15-18/h1-9,12-16H,10-11H2,(H2,27,30)
InChIKeyKEKAVQSDOJVSNU-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.93
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (PubChem CID 59596313) has the molecular formula C26H20N4O2 and a molecular weight of 420.47 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
PubChem CID59596313
Molecular FormulaC26H20N4O2
Molecular Weight420.47 g/mol
Exact Mass420.16
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine
SMILESNC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCCO3)c2ccccc21
InChIInChI=1S/C26H20N4O2/c27-25-21-6-1-2-7-22(21)26(30-25,20-8-9-23-24(13-20)32-11-10-31-23)19-5-3-4-17(12-19)18-14-28-16-29-15-18/h1-9,12-16H,10-11H2,(H2,27,30)
InChIKeyKEKAVQSDOJVSNU-UHFFFAOYSA-N
XLogP3.93
TPSA82.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine (CID 59596313) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is NC1=NC(c2cccc(-c3cncnc3)c2)(c2ccc3c(c2)OCCO3)c2ccccc21.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
The InChIKey is KEKAVQSDOJVSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N4O2/c27-25-21-6-1-2-7-22(21)26(30-25,20-8-9-23-24(13-20)32-11-10-31-23)19-5-3-4-17(12-19)18-14-28-16-29-15-18/h1-9,12-16H,10-11H2,(H2,27,30).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine has a molecular weight of 420.47 g/mol, XLogP of 3.93, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylphenyl)isoindol-1-amine is sourced from PubChem (CID 59596313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).