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

C18H21BrN2O5 — CID 2962601

IUPACethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1Br
InChIInChI=1S/C18H21BrN2O5/c1-5-25-17(23)11(4)26-14-7-6-12(8-13(14)19)16-15(10(3)22)9(2)20-18(24)21-16/h6-8,11,16H,5H2,1-4H3,(H2,20,21,24)
InChIKeyMIEQZNCRKWUCNV-UHFFFAOYSA-N
MW425.28 g/mol
LogP3.00
Rot. Bonds6

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

ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate (PubChem CID 2962601) has the molecular formula C18H21BrN2O5 and a molecular weight of 425.28 g/mol. Its IUPAC name is ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate.

Molecular Properties

Compound Nameethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate
PubChem CID2962601
Molecular FormulaC18H21BrN2O5
Molecular Weight425.28 g/mol
Exact Mass424.06
IUPAC Nameethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate
SMILESCCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1Br
InChIInChI=1S/C18H21BrN2O5/c1-5-25-17(23)11(4)26-14-7-6-12(8-13(14)19)16-15(10(3)22)9(2)20-18(24)21-16/h6-8,11,16H,5H2,1-4H3,(H2,20,21,24)
InChIKeyMIEQZNCRKWUCNV-UHFFFAOYSA-N
XLogP3.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.28
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate?
The IUPAC name of ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate (CID 2962601) is ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate.
What is the SMILES notation for ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate?
The canonical SMILES for ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate is CCOC(=O)C(C)Oc1ccc(C2NC(=O)NC(C)=C2C(C)=O)cc1Br.
What is the InChIKey of ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate?
The InChIKey is MIEQZNCRKWUCNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O5/c1-5-25-17(23)11(4)26-14-7-6-12(8-13(14)19)16-15(10(3)22)9(2)20-18(24)21-16/h6-8,11,16H,5H2,1-4H3,(H2,20,21,24).
What are the key properties of ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate?
ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate has a molecular weight of 425.28 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(5-acetyl-6-methyl-2-oxo-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]propanoate is sourced from PubChem (CID 2962601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).