5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one

C22H18BrF4N3O3 — CID 21089730

IUPAC5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2F)nc(CN2CCOCC2)n1-c1c(F)cccc1F
InChIInChI=1S/C22H18BrF4N3O3/c23-19-21(33-12-13-4-5-14(24)10-17(13)27)28-18(11-29-6-8-32-9-7-29)30(22(19)31)20-15(25)2-1-3-16(20)26/h1-5,10H,6-9,11-12H2
InChIKeyUZLDGHGONWPKAK-UHFFFAOYSA-N
MW528.30 g/mol
LogP3.96
Rot. Bonds6

About 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one

5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one (PubChem CID 21089730) has the molecular formula C22H18BrF4N3O3 and a molecular weight of 528.30 g/mol. Its IUPAC name is 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one
PubChem CID21089730
Molecular FormulaC22H18BrF4N3O3
Molecular Weight528.30 g/mol
Exact Mass527.05
IUPAC Name5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one
SMILESO=c1c(Br)c(OCc2ccc(F)cc2F)nc(CN2CCOCC2)n1-c1c(F)cccc1F
InChIInChI=1S/C22H18BrF4N3O3/c23-19-21(33-12-13-4-5-14(24)10-17(13)27)28-18(11-29-6-8-32-9-7-29)30(22(19)31)20-15(25)2-1-3-16(20)26/h1-5,10H,6-9,11-12H2
InChIKeyUZLDGHGONWPKAK-UHFFFAOYSA-N
XLogP3.96
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.30
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one?
The IUPAC name of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one (CID 21089730) is 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one is O=c1c(Br)c(OCc2ccc(F)cc2F)nc(CN2CCOCC2)n1-c1c(F)cccc1F.
What is the InChIKey of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one?
The InChIKey is UZLDGHGONWPKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF4N3O3/c23-19-21(33-12-13-4-5-14(24)10-17(13)27)28-18(11-29-6-8-32-9-7-29)30(22(19)31)20-15(25)2-1-3-16(20)26/h1-5,10H,6-9,11-12H2.
What are the key properties of 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one?
5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one has a molecular weight of 528.30 g/mol, XLogP of 3.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-(2,6-difluorophenyl)-6-[(2,4-difluorophenyl)methoxy]-2-(morpholin-4-ylmethyl)pyrimidin-4-one is sourced from PubChem (CID 21089730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).