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

C30H40ClN5O5 — CID 149480691

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

ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate (PubChem CID 149480691) has the molecular formula C30H40ClN5O5 and a molecular weight of 586.13 g/mol. Its IUPAC name is ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate
• PubChem CID: 149480691
• Molecular Formula: C30H40ClN5O5
• Molecular Weight: 586.13 g/mol
• Exact Mass: 585.27
• IUPAC Name: ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate
• SMILES: CCOC(=O)N1CCCCC1CCc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
• InChI: InChI=1S/C30H40ClN5O5/c1-6-39-30(38)36-14-8-7-9-21(36)10-13-26-18(2)28(27-19(3)35-41-20(27)4)34-29(33-26)24-15-23(11-12-25(24)31)40-17-22(37)16-32-5/h11-12,15,21-22,32,37H,6-10,13-14,16-17H2,1-5H3/t21?,22-/m0/s1
• InChIKey: ZDEMDJDWWPRTBX-KEKNWZKVSA-N
• XLogP: 5.28
• TPSA: 122.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.13
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate (CID 149480691) is ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate.

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

The canonical SMILES for ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate is CCOC(=O)N1CCCCC1CCc1nc(-c2cc(OC[C@@H](O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.

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

The InChIKey is ZDEMDJDWWPRTBX-KEKNWZKVSA-N. The full InChI is InChI=1S/C30H40ClN5O5/c1-6-39-30(38)36-14-8-7-9-21(36)10-13-26-18(2)28(27-19(3)35-41-20(27)4)34-29(33-26)24-15-23(11-12-25(24)31)40-17-22(37)16-32-5/h11-12,15,21-22,32,37H,6-10,13-14,16-17H2,1-5H3/t21?,22-/m0/s1.

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

ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate has a molecular weight of 586.13 g/mol, XLogP of 5.28, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[2-[2-chloro-5-[(2S)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 149480691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).