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

C28H38N6O6 — CID 118881114

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

2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 118881114) has the molecular formula C28H38N6O6 and a molecular weight of 554.65 g/mol. Its IUPAC name is 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 118881114
• Molecular Formula: C28H38N6O6
• Molecular Weight: 554.65 g/mol
• Exact Mass: 554.29
• IUPAC Name: 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCCOC)CC3)n2)c1
• InChI: InChI=1S/C28H38N6O6/c1-18-25(24-19(2)32-40-20(24)3)30-26(21-7-6-8-23(15-21)39-17-22(35)16-29-4)31-27(18)33-9-11-34(12-10-33)28(36)38-14-13-37-5/h6-8,15,22,29,35H,9-14,16-17H2,1-5H3
• InChIKey: DTWQFIXRKIGDIP-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 135.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.65
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate (CID 118881114) is 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate.

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

The canonical SMILES for 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is CNCC(O)COc1cccc(-c2nc(-c3c(C)noc3C)c(C)c(N3CCN(C(=O)OCCOC)CC3)n2)c1.

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

The InChIKey is DTWQFIXRKIGDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38N6O6/c1-18-25(24-19(2)32-40-20(24)3)30-26(21-7-6-8-23(15-21)39-17-22(35)16-29-4)31-27(18)33-9-11-34(12-10-33)28(36)38-14-13-37-5/h6-8,15,22,29,35H,9-14,16-17H2,1-5H3.

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

2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 554.65 g/mol, XLogP of 2.59, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-[3-[2-hydroxy-3-(methylamino)propoxy]phenyl]-5-methylpyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 118881114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).