2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

C16H18BrF2N3O3 — CID 69364547

IUPAC2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O3/c1-9(2)22-15(23)13(17)14(21-16(22)24-6-5-20)25-8-10-3-4-11(18)7-12(10)19/h3-4,7,9H,5-6,8,20H2,1-2H3
InChIKeyCZPJGXGBPUMURL-UHFFFAOYSA-N
MW418.24 g/mol
LogP2.78
Rot. Bonds7

About 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one

2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (PubChem CID 69364547) has the molecular formula C16H18BrF2N3O3 and a molecular weight of 418.24 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.

Molecular Properties

Compound Name2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
PubChem CID69364547
Molecular FormulaC16H18BrF2N3O3
Molecular Weight418.24 g/mol
Exact Mass417.05
IUPAC Name2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one
SMILESCC(C)n1c(OCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O
InChIInChI=1S/C16H18BrF2N3O3/c1-9(2)22-15(23)13(17)14(21-16(22)24-6-5-20)25-8-10-3-4-11(18)7-12(10)19/h3-4,7,9H,5-6,8,20H2,1-2H3
InChIKeyCZPJGXGBPUMURL-UHFFFAOYSA-N
XLogP2.78
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The IUPAC name of 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one (CID 69364547) is 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one.
What is the SMILES notation for 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The canonical SMILES for 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is CC(C)n1c(OCCN)nc(OCc2ccc(F)cc2F)c(Br)c1=O.
What is the InChIKey of 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
The InChIKey is CZPJGXGBPUMURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrF2N3O3/c1-9(2)22-15(23)13(17)14(21-16(22)24-6-5-20)25-8-10-3-4-11(18)7-12(10)19/h3-4,7,9H,5-6,8,20H2,1-2H3.
What are the key properties of 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one?
2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one has a molecular weight of 418.24 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-5-bromo-6-[(2,4-difluorophenyl)methoxy]-3-propan-2-ylpyrimidin-4-one is sourced from PubChem (CID 69364547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).