[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

C22H20N4O4 — CID 91800649

IUPAC[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4/c27-21(26-6-8-28-9-7-26)16-2-1-3-18(10-16)25-22-23-12-17(13-24-22)15-4-5-19-20(11-15)30-14-29-19/h1-5,10-13H,6-9,14H2,(H,23,24,25)
InChIKeyXEWUPVJXFFUHTM-UHFFFAOYSA-N
MW404.43 g/mol
LogP3.09
Rot. Bonds4

About [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone

[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (PubChem CID 91800649) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
PubChem CID91800649
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone
SMILESO=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCOCC1
InChIInChI=1S/C22H20N4O4/c27-21(26-6-8-28-9-7-26)16-2-1-3-18(10-16)25-22-23-12-17(13-24-22)15-4-5-19-20(11-15)30-14-29-19/h1-5,10-13H,6-9,14H2,(H,23,24,25)
InChIKeyXEWUPVJXFFUHTM-UHFFFAOYSA-N
XLogP3.09
TPSA85.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The IUPAC name of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone (CID 91800649) is [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is O=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCOCC1.
What is the InChIKey of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
The InChIKey is XEWUPVJXFFUHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c27-21(26-6-8-28-9-7-26)16-2-1-3-18(10-16)25-22-23-12-17(13-24-22)15-4-5-19-20(11-15)30-14-29-19/h1-5,10-13H,6-9,14H2,(H,23,24,25).
What are the key properties of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone?
[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone has a molecular weight of 404.43 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 91800649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).