3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid

C19H15BrF5N5O4 — CID 21089226

IUPAC3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14BrF2N5O2.C2HF3O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12;3-2(4,5)1(6)7/h2-6H,7-8H2,1H3,(H2,21,23);(H,6,7)
InChIKeyPDYXVKUFGWMVGK-UHFFFAOYSA-N
MW552.25 g/mol
LogP3.23
Rot. Bonds5

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

3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 21089226) has the molecular formula C19H15BrF5N5O4 and a molecular weight of 552.25 g/mol. Its IUPAC name is 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
PubChem CID21089226
Molecular FormulaC19H15BrF5N5O4
Molecular Weight552.25 g/mol
Exact Mass551.02
IUPAC Name3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid
SMILESCc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H14BrF2N5O2.C2HF3O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12;3-2(4,5)1(6)7/h2-6H,7-8H2,1H3,(H2,21,23);(H,6,7)
InChIKeyPDYXVKUFGWMVGK-UHFFFAOYSA-N
XLogP3.23
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.25
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid (CID 21089226) is 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is Cc1nc(OCc2ccc(F)cc2F)c(Br)c(=O)n1Cc1cnc(N)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is PDYXVKUFGWMVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrF2N5O2.C2HF3O2/c1-9-24-16(27-8-10-2-3-11(19)4-13(10)20)15(18)17(26)25(9)7-12-5-23-14(21)6-22-12;3-2(4,5)1(6)7/h2-6H,7-8H2,1H3,(H2,21,23);(H,6,7).
What are the key properties of 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid?
3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 552.25 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-aminopyrazin-2-yl)methyl]-5-bromo-6-[(2,4-difluorophenyl)methoxy]-2-methylpyrimidin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 21089226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).