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

C29H38ClN5O6 — CID 159180900

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

ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate (PubChem CID 159180900) has the molecular formula C29H38ClN5O6 and a molecular weight of 588.11 g/mol. Its IUPAC name is ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
• PubChem CID: 159180900
• Molecular Formula: C29H38ClN5O6
• Molecular Weight: 588.11 g/mol
• Exact Mass: 587.25
• IUPAC Name: ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate
• SMILES: CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C
• InChI: InChI=1S/C29H38ClN5O6/c1-6-39-29(37)35-11-12-38-15-20(35)7-10-25-17(2)27(26-18(3)34-41-19(26)4)33-28(32-25)23-13-22(8-9-24(23)30)40-16-21(36)14-31-5/h8-9,13,20-21,31,36H,6-7,10-12,14-16H2,1-5H3/t20-,21?/m0/s1
• InChIKey: KMWLJMMFRHDDLG-BGERDNNASA-N
• XLogP: 4.13
• TPSA: 132.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.11
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate (CID 159180900) is ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate.

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

The canonical SMILES for ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate is CCOC(=O)N1CCOC[C@@H]1CCc1nc(-c2cc(OCC(O)CNC)ccc2Cl)nc(-c2c(C)noc2C)c1C.

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

The InChIKey is KMWLJMMFRHDDLG-BGERDNNASA-N. The full InChI is InChI=1S/C29H38ClN5O6/c1-6-39-29(37)35-11-12-38-15-20(35)7-10-25-17(2)27(26-18(3)34-41-19(26)4)33-28(32-25)23-13-22(8-9-24(23)30)40-16-21(36)14-31-5/h8-9,13,20-21,31,36H,6-7,10-12,14-16H2,1-5H3/t20-,21?/m0/s1.

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

ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate has a molecular weight of 588.11 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (3S)-3-[2-[2-[2-chloro-5-[2-hydroxy-3-(methylamino)propoxy]phenyl]-6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-methylpyrimidin-4-yl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 159180900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).