3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid

C22H19BrF5N3O4 — CID 21089158

About 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid

3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 21089158) has the molecular formula C22H19BrF5N3O4 and a molecular weight of 564.31 g/mol. Its IUPAC name is 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 21089158
• Molecular Formula: C22H19BrF5N3O4
• Molecular Weight: 564.31 g/mol
• Exact Mass: 563.05
• IUPAC Name: 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: NCCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H18BrF2N3O2.C2HF3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24;3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,24H2;(H,6,7)
• InChIKey: PTFZQQUOWSJYJL-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.31
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 21089158) is 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid is NCCc1cccc(Cn2cnc(OCc3ccc(F)cc3F)c(Br)c2=O)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is PTFZQQUOWSJYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2N3O2.C2HF3O2/c21-18-19(28-11-15-4-5-16(22)9-17(15)23)25-12-26(20(18)27)10-14-3-1-2-13(8-14)6-7-24;3-2(4,5)1(6)7/h1-5,8-9,12H,6-7,10-11,24H2;(H,6,7).

What are the key properties of 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid?

3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 564.31 g/mol, XLogP of 4.05, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[3-(2-aminoethyl)phenyl]methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]pyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21089158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).