ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate

C23H24BrN3O5 — CID 40783977

About ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate

ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate (PubChem CID 40783977) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate.

Molecular Properties

• Compound Name: ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
• PubChem CID: 40783977
• Molecular Formula: C23H24BrN3O5
• Molecular Weight: 502.37 g/mol
• Exact Mass: 501.09
• IUPAC Name: ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
• SMILES: CCOC(=O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
• InChI: InChI=1S/C23H24BrN3O5/c1-3-31-19(28)13-32-18-10-9-16(24)11-17(18)21-20(14(2)26-23(30)27-21)22(29)25-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,25,29)(H2,26,27,30)/t21-/m0/s1
• InChIKey: GHIGXSDRABJWKN-NRFANRHFSA-N
• XLogP: 3.34
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.37
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?

The IUPAC name of ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate (CID 40783977) is ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate.

What is the SMILES notation for ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?

The canonical SMILES for ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1[C@@H]1NC(=O)NC(C)=C1C(=O)NCc1ccccc1.

What is the InChIKey of ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?

The InChIKey is GHIGXSDRABJWKN-NRFANRHFSA-N. The full InChI is InChI=1S/C23H24BrN3O5/c1-3-31-19(28)13-32-18-10-9-16(24)11-17(18)21-20(14(2)26-23(30)27-21)22(29)25-12-15-7-5-4-6-8-15/h4-11,21H,3,12-13H2,1-2H3,(H,25,29)(H2,26,27,30)/t21-/m0/s1.

What are the key properties of ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?

ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate has a molecular weight of 502.37 g/mol, XLogP of 3.34, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[2-[(4S)-5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate is sourced from PubChem (CID 40783977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).