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

C27H35FN6O5 — CID 118881103

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

2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118881103) has the molecular formula C27H35FN6O5 and a molecular weight of 542.61 g/mol. Its IUPAC name is 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 118881103
• Molecular Formula: C27H35FN6O5
• Molecular Weight: 542.61 g/mol
• Exact Mass: 542.27
• IUPAC Name: 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCCF)CC3)n2)c1
• InChI: InChI=1S/C27H35FN6O5/c1-17-24(23-18(2)32-39-19(23)3)30-25(20-6-5-7-22(14-20)38-16-21(35)15-29-4)31-26(17)33-9-11-34(12-10-33)27(36)37-13-8-28/h5-7,14,21,29,35H,8-13,15-16H2,1-4H3
• InChIKey: NHRKVLVAZBNSIO-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 126.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.61
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 118881103) is 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

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

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

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

The InChIKey is NHRKVLVAZBNSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FN6O5/c1-17-24(23-18(2)32-39-19(23)3)30-25(20-6-5-7-22(14-20)38-16-21(35)15-29-4)31-26(17)33-9-11-34(12-10-33)27(36)37-13-8-28/h5-7,14,21,29,35H,8-13,15-16H2,1-4H3.

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

2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 542.61 g/mol, XLogP of 2.91, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoroethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118881103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).