3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

C26H25BrFN5O3 — CID 86344819

About 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one

3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (PubChem CID 86344819) has the molecular formula C26H25BrFN5O3 and a molecular weight of 554.42 g/mol. Its IUPAC name is 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
• PubChem CID: 86344819
• Molecular Formula: C26H25BrFN5O3
• Molecular Weight: 554.42 g/mol
• Exact Mass: 553.11
• IUPAC Name: 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one
• SMILES: Cc1cnc(-c2nc(C(C)(C)O)ncc2C)cc1-n1c(C)cc(OCc2ncccc2F)c(Br)c1=O
• InChI: InChI=1S/C26H25BrFN5O3/c1-14-11-30-18(23-15(2)12-31-25(32-23)26(4,5)35)10-20(14)33-16(3)9-21(22(27)24(33)34)36-13-19-17(28)7-6-8-29-19/h6-12,35H,13H2,1-5H3
• InChIKey: VTMMPUGRLAAPMR-UHFFFAOYSA-N
• XLogP: 4.72
• TPSA: 103.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.42
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?

The IUPAC name of 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one (CID 86344819) is 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one.

What is the SMILES notation for 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?

The canonical SMILES for 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is Cc1cnc(-c2nc(C(C)(C)O)ncc2C)cc1-n1c(C)cc(OCc2ncccc2F)c(Br)c1=O.

What is the InChIKey of 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?

The InChIKey is VTMMPUGRLAAPMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrFN5O3/c1-14-11-30-18(23-15(2)12-31-25(32-23)26(4,5)35)10-20(14)33-16(3)9-21(22(27)24(33)34)36-13-19-17(28)7-6-8-29-19/h6-12,35H,13H2,1-5H3.

What are the key properties of 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one?

3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one has a molecular weight of 554.42 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-4-[(3-fluoro-2-pyridinyl)methoxy]-1-[2-[2-(2-hydroxypropan-2-yl)-5-methylpyrimidin-4-yl]-5-methyl-4-pyridinyl]-6-methylpyridin-2-one is sourced from PubChem (CID 86344819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).