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

C23H24BrN3O5 — CID 2981403

IUPACethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChIInChI=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)
InChIKeyGHIGXSDRABJWKN-UHFFFAOYSA-N
MW502.37 g/mol
LogP3.34
Rot. Bonds8

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

ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate (PubChem CID 2981403) has the molecular formula C23H24BrN3O5 and a molecular weight of 502.37 g/mol. Its IUPAC name is ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
PubChem CID2981403
Molecular FormulaC23H24BrN3O5
Molecular Weight502.37 g/mol
Exact Mass501.09
IUPAC Nameethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate
SMILESCCOC(=O)COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1
InChIInChI=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)
InChIKeyGHIGXSDRABJWKN-UHFFFAOYSA-N
XLogP3.34
TPSA105.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.37
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?
The IUPAC name of ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate (CID 2981403) is ethyl 2-[2-[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-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?
The canonical SMILES for ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate is CCOC(=O)COc1ccc(Br)cc1C1NC(=O)NC(C)=C1C(=O)NCc1ccccc1.
What is the InChIKey of ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?
The InChIKey is GHIGXSDRABJWKN-UHFFFAOYSA-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).
What are the key properties of ethyl 2-[2-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate?
ethyl 2-[2-[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-[5-(benzylcarbamoyl)-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl]-4-bromophenoxy]acetate is sourced from PubChem (CID 2981403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).