3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one

C77H57BrF3N17O8 — CID 160607658

About 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one

3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one (PubChem CID 160607658) has the molecular formula C77H57BrF3N17O8 and a molecular weight of 1485.31 g/mol. Its IUPAC name is 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one
• PubChem CID: 160607658
• Molecular Formula: C77H57BrF3N17O8
• Molecular Weight: 1485.31 g/mol
• Exact Mass: 1483.37
• IUPAC Name: 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one
• SMILES: COc1ccc(COc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2-c2ccccn2)cc1.COc1ccc(COc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2Br)cc1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1ccccn1
• InChI: InChI=1S/C30H23FN6O3.C25H19BrFN5O3.C22H15FN6O2/c1-38-22-11-9-20(10-12-22)19-39-30-23(25-8-4-5-14-32-25)17-33-29(34-30)27-16-28(26-13-15-40-36-26)37(35-27)18-21-6-2-3-7-24(21)31;1-33-18-8-6-16(7-9-18)15-34-25-19(26)13-28-24(29-25)22-12-23(21-10-11-35-31-21)32(30-22)14-17-4-2-3-5-20(17)27;23-16-6-2-1-5-14(16)13-29-20(18-8-10-31-28-18)11-19(27-29)21-25-12-15(22(30)26-21)17-7-3-4-9-24-17/h2-17H,18-19H2,1H3;2-13H,14-15H2,1H3;1-12H,13H2,(H,25,26,30)
• InChIKey: RFBZYLDFOZPZKW-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 291.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 24
• Rotatable Bonds: 22
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1485.31
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	24

Frequently Asked Questions

What is the IUPAC name of 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one?

The IUPAC name of 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one (CID 160607658) is 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one.

What is the SMILES notation for 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one?

The canonical SMILES for 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one is COc1ccc(COc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2-c2ccccn2)cc1.COc1ccc(COc2nc(-c3cc(-c4ccon4)n(Cc4ccccc4F)n3)ncc2Br)cc1.O=c1[nH]c(-c2cc(-c3ccon3)n(Cc3ccccc3F)n2)ncc1-c1ccccn1.

What is the InChIKey of 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one?

The InChIKey is RFBZYLDFOZPZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O3.C25H19BrFN5O3.C22H15FN6O2/c1-38-22-11-9-20(10-12-22)19-39-30-23(25-8-4-5-14-32-25)17-33-29(34-30)27-16-28(26-13-15-40-36-26)37(35-27)18-21-6-2-3-7-24(21)31;1-33-18-8-6-16(7-9-18)15-34-25-19(26)13-28-24(29-25)22-12-23(21-10-11-35-31-21)32(30-22)14-17-4-2-3-5-20(17)27;23-16-6-2-1-5-14(16)13-29-20(18-8-10-31-28-18)11-19(27-29)21-25-12-15(22(30)26-21)17-7-3-4-9-24-17/h2-17H,18-19H2,1H3;2-13H,14-15H2,1H3;1-12H,13H2,(H,25,26,30).

What are the key properties of 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one?

3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one has a molecular weight of 1485.31 g/mol, XLogP of 14.90, 22 rotatable bonds, 1 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[5-bromo-4-[(4-methoxyphenyl)methoxy]pyrimidin-2-yl]-1-[(2-fluorophenyl)methyl]pyrazol-5-yl]-1,2-oxazole;3-[1-[(2-fluorophenyl)methyl]-3-[4-[(4-methoxyphenyl)methoxy]-5-pyridin-2-ylpyrimidin-2-yl]pyrazol-5-yl]-1,2-oxazole;2-[1-[(2-fluorophenyl)methyl]-5-(1,2-oxazol-3-yl)pyrazol-3-yl]-5-pyridin-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 160607658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).