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

C29H38ClN5O5 — CID 147724240

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

methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (PubChem CID 147724240) has the molecular formula C29H38ClN5O5 and a molecular weight of 572.11 g/mol. Its IUPAC name is methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• PubChem CID: 147724240
• Molecular Formula: C29H38ClN5O5
• Molecular Weight: 572.11 g/mol
• Exact Mass: 571.26
• IUPAC Name: methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate
• SMILES: CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C(=O)OC)[C@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1
• InChI: InChI=1S/C29H38ClN5O5/c1-16-11-20(9-10-35(16)29(37)38-6)12-25-17(2)27(26-18(3)34-40-19(26)4)33-28(32-25)23-13-22(7-8-24(23)30)39-15-21(36)14-31-5/h7-8,13,16,20-21,31,36H,9-12,14-15H2,1-6H3/t16-,20+,21-/m1/s1
• InChIKey: GXDZCTJFAMBRKW-TYCQWZJGSA-N
• XLogP: 4.75
• TPSA: 122.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.11
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate (CID 147724240) is methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate.

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

The canonical SMILES for methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is CNC[C@@H](O)COc1ccc(Cl)c(-c2nc(C[C@H]3CCN(C(=O)OC)[C@H](C)C3)c(C)c(-c3c(C)noc3C)n2)c1.

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

The InChIKey is GXDZCTJFAMBRKW-TYCQWZJGSA-N. The full InChI is InChI=1S/C29H38ClN5O5/c1-16-11-20(9-10-35(16)29(37)38-6)12-25-17(2)27(26-18(3)34-40-19(26)4)33-28(32-25)23-13-22(7-8-24(23)30)39-15-21(36)14-31-5/h7-8,13,16,20-21,31,36H,9-12,14-15H2,1-6H3/t16-,20+,21-/m1/s1.

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

methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate has a molecular weight of 572.11 g/mol, XLogP of 4.75, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2R,4S)-4-[[2-[2-chloro-5-[(2R)-2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]methyl]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 147724240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).