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

C30H41N5O5 — CID 157051071

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

ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 157051071) has the molecular formula C30H41N5O5 and a molecular weight of 551.69 g/mol. Its IUPAC name is ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• PubChem CID: 157051071
• Molecular Formula: C30H41N5O5
• Molecular Weight: 551.69 g/mol
• Exact Mass: 551.31
• IUPAC Name: ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1C
• InChI: InChI=1S/C30H41N5O5/c1-7-38-30(37)35-12-11-22(13-18(35)2)14-26-19(3)28(27-20(4)34-40-21(27)5)33-29(32-26)23-9-8-10-25(15-23)39-17-24(36)16-31-6/h8-10,15,18,22,24,31,36H,7,11-14,16-17H2,1-6H3
• InChIKey: QURUANSWQKDDBZ-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 122.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.69
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (CID 157051071) is ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

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

The canonical SMILES for ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is CCOC(=O)N1CCC(Cc2nc(-c3cccc(OCC(O)CNC)c3)nc(-c3c(C)noc3C)c2C)CC1C.

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

The InChIKey is QURUANSWQKDDBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41N5O5/c1-7-38-30(37)35-12-11-22(13-18(35)2)14-26-19(3)28(27-20(4)34-40-21(27)5)33-29(32-26)23-9-8-10-25(15-23)39-17-24(36)16-31-6/h8-10,15,18,22,24,31,36H,7,11-14,16-17H2,1-6H3.

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

ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 551.69 g/mol, XLogP of 4.48, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 157051071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).