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

C21H19BrN2O5 — CID 2978916

IUPACmethyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate
SMILESCOC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br
InChIInChI=1S/C21H19BrN2O5/c1-12(25)18-19(13-6-4-3-5-7-13)23-21(27)24-20(18)14-8-9-16(15(22)10-14)29-11-17(26)28-2/h3-10,20H,11H2,1-2H3,(H2,23,24,27)
InChIKeyCZLGAIBOTMFVDJ-UHFFFAOYSA-N
MW459.30 g/mol
LogP3.36
Rot. Bonds6

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

methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate (PubChem CID 2978916) has the molecular formula C21H19BrN2O5 and a molecular weight of 459.30 g/mol. Its IUPAC name is methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate
PubChem CID2978916
Molecular FormulaC21H19BrN2O5
Molecular Weight459.30 g/mol
Exact Mass458.05
IUPAC Namemethyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate
SMILESCOC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br
InChIInChI=1S/C21H19BrN2O5/c1-12(25)18-19(13-6-4-3-5-7-13)23-21(27)24-20(18)14-8-9-16(15(22)10-14)29-11-17(26)28-2/h3-10,20H,11H2,1-2H3,(H2,23,24,27)
InChIKeyCZLGAIBOTMFVDJ-UHFFFAOYSA-N
XLogP3.36
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.30
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate?
The IUPAC name of methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate (CID 2978916) is methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate.
What is the SMILES notation for methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate?
The canonical SMILES for methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate is COC(=O)COc1ccc(C2NC(=O)NC(c3ccccc3)=C2C(C)=O)cc1Br.
What is the InChIKey of methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate?
The InChIKey is CZLGAIBOTMFVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BrN2O5/c1-12(25)18-19(13-6-4-3-5-7-13)23-21(27)24-20(18)14-8-9-16(15(22)10-14)29-11-17(26)28-2/h3-10,20H,11H2,1-2H3,(H2,23,24,27).
What are the key properties of methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate?
methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate has a molecular weight of 459.30 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(5-acetyl-2-oxo-6-phenyl-3,4-dihydro-1H-pyrimidin-4-yl)-2-bromophenoxy]acetate is sourced from PubChem (CID 2978916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).