6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C21H16BrF6N3O4 — CID 21090048

About 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid

6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 21090048) has the molecular formula C21H16BrF6N3O4 and a molecular weight of 568.27 g/mol. Its IUPAC name is 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
• PubChem CID: 21090048
• Molecular Formula: C21H16BrF6N3O4
• Molecular Weight: 568.27 g/mol
• Exact Mass: 567.02
• IUPAC Name: 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
• SMILES: Cc1nc(OCc2ccc(F)cc2CN)c(Br)c(=O)n1-c1c(F)cccc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H15BrF3N3O2.C2HF3O2/c1-10-25-18(28-9-11-5-6-13(21)7-12(11)8-24)16(20)19(27)26(10)17-14(22)3-2-4-15(17)23;3-2(4,5)1(6)7/h2-7H,8-9,24H2,1H3;(H,6,7)
• InChIKey: HRZTXNFWZOQYEF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 107.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.27
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The IUPAC name of 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 21090048) is 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1nc(OCc2ccc(F)cc2CN)c(Br)c(=O)n1-c1c(F)cccc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

The InChIKey is HRZTXNFWZOQYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrF3N3O2.C2HF3O2/c1-10-25-18(28-9-11-5-6-13(21)7-12(11)8-24)16(20)19(27)26(10)17-14(22)3-2-4-15(17)23;3-2(4,5)1(6)7/h2-7H,8-9,24H2,1H3;(H,6,7).

What are the key properties of 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?

6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 568.27 g/mol, XLogP of 4.39, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-(aminomethyl)-4-fluorophenyl]methoxy]-5-bromo-3-(2,6-difluorophenyl)-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21090048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).