1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone

C26H32F2N6O4 — CID 118881094

About 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone (PubChem CID 118881094) has the molecular formula C26H32F2N6O4 and a molecular weight of 530.58 g/mol. Its IUPAC name is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone
• PubChem CID: 118881094
• Molecular Formula: C26H32F2N6O4
• Molecular Weight: 530.58 g/mol
• Exact Mass: 530.25
• IUPAC Name: 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)C(F)F)CC3)n2)c1
• InChI: InChI=1S/C26H32F2N6O4/c1-15-22(21-16(2)32-38-17(21)3)30-24(18-6-5-7-20(12-18)37-14-19(35)13-29-4)31-25(15)33-8-10-34(11-9-33)26(36)23(27)28/h5-7,12,19,23,29,35H,8-11,13-14H2,1-4H3
• InChIKey: SXDHCRXMCNASKY-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 116.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.58
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone?

The IUPAC name of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone (CID 118881094) is 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone.

What is the SMILES notation for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone?

The canonical SMILES for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)C(F)F)CC3)n2)c1.

What is the InChIKey of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone?

The InChIKey is SXDHCRXMCNASKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F2N6O4/c1-15-22(21-16(2)32-38-17(21)3)30-24(18-6-5-7-20(12-18)37-14-19(35)13-29-4)31-25(15)33-8-10-34(11-9-33)26(36)23(27)28/h5-7,12,19,23,29,35H,8-11,13-14H2,1-4H3.

What are the key properties of 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone?

1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone has a molecular weight of 530.58 g/mol, XLogP of 2.60, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazin-1-yl]-2,2-difluoroethanone is sourced from PubChem (CID 118881094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).