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

C34H41N5O6 — CID 118974456

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

benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 118974456) has the molecular formula C34H41N5O6 and a molecular weight of 615.73 g/mol. Its IUPAC name is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 118974456
• Molecular Formula: C34H41N5O6
• Molecular Weight: 615.73 g/mol
• Exact Mass: 615.31
• IUPAC Name: benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C34H41N5O6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3
• InChIKey: YCQJIXZTMRDGLB-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 132.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.73
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate (CID 118974456) is benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate.

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

The canonical SMILES for benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(OCC3CCN(C(=O)OCc4ccccc4)CC3)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is YCQJIXZTMRDGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O6/c1-22-31(30-23(2)38-45-24(30)3)36-32(27-11-8-12-29(17-27)42-21-28(40)18-35-4)37-33(22)43-19-26-13-15-39(16-14-26)34(41)44-20-25-9-6-5-7-10-25/h5-12,17,26,28,35,40H,13-16,18-21H2,1-4H3.

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

benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 615.73 g/mol, XLogP of 5.11, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 118974456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).