4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine

C22H20BrF4N3O2 — CID 141127779

IUPAC4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine
SMILESFc1ccc(COC2=NC(CN3CCOCC3)N(c3c(F)cccc3F)C=C2Br)c(F)c1
InChIInChI=1S/C22H20BrF4N3O2/c23-16-11-30(21-17(25)2-1-3-18(21)26)20(12-29-6-8-31-9-7-29)28-22(16)32-13-14-4-5-15(24)10-19(14)27/h1-5,10-11,20H,6-9,12-13H2
InChIKeyXOXSXQXQXYFGHN-UHFFFAOYSA-N
MW514.32 g/mol
LogP4.57
Rot. Bonds5

About 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine

4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine (PubChem CID 141127779) has the molecular formula C22H20BrF4N3O2 and a molecular weight of 514.32 g/mol. Its IUPAC name is 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine.

Molecular Properties

Compound Name4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine
PubChem CID141127779
Molecular FormulaC22H20BrF4N3O2
Molecular Weight514.32 g/mol
Exact Mass513.07
IUPAC Name4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine
SMILESFc1ccc(COC2=NC(CN3CCOCC3)N(c3c(F)cccc3F)C=C2Br)c(F)c1
InChIInChI=1S/C22H20BrF4N3O2/c23-16-11-30(21-17(25)2-1-3-18(21)26)20(12-29-6-8-31-9-7-29)28-22(16)32-13-14-4-5-15(24)10-19(14)27/h1-5,10-11,20H,6-9,12-13H2
InChIKeyXOXSXQXQXYFGHN-UHFFFAOYSA-N
XLogP4.57
TPSA37.30 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.32
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine?
The IUPAC name of 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine (CID 141127779) is 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine.
What is the SMILES notation for 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine?
The canonical SMILES for 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine is Fc1ccc(COC2=NC(CN3CCOCC3)N(c3c(F)cccc3F)C=C2Br)c(F)c1.
What is the InChIKey of 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine?
The InChIKey is XOXSXQXQXYFGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF4N3O2/c23-16-11-30(21-17(25)2-1-3-18(21)26)20(12-29-6-8-31-9-7-29)28-22(16)32-13-14-4-5-15(24)10-19(14)27/h1-5,10-11,20H,6-9,12-13H2.
What are the key properties of 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine?
4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine has a molecular weight of 514.32 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-bromo-1-(2,6-difluorophenyl)-4-[(2,4-difluorophenyl)methoxy]-2H-pyrimidin-2-yl]methyl]morpholine is sourced from PubChem (CID 141127779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).