2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

C21H20BrN3O3 — CID 90515797

IUPAC2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc(Br)cc3)cn2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-28-18-8-4-16(5-9-18)19-13-21(27)25(14-24-19)11-10-23-20(26)12-15-2-6-17(22)7-3-15/h2-9,13-14H,10-12H2,1H3,(H,23,26)
InChIKeyVFNWJUZKUBAXLB-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.04
Rot. Bonds7

About 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide

2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (PubChem CID 90515797) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
PubChem CID90515797
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC Name2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
SMILESCOc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc(Br)cc3)cn2)cc1
InChIInChI=1S/C21H20BrN3O3/c1-28-18-8-4-16(5-9-18)19-13-21(27)25(14-24-19)11-10-23-20(26)12-15-2-6-17(22)7-3-15/h2-9,13-14H,10-12H2,1H3,(H,23,26)
InChIKeyVFNWJUZKUBAXLB-UHFFFAOYSA-N
XLogP3.04
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-fluorophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515745
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-methoxyphenyl)acetamide
CID 121106541
2-(4-bromophenyl)-N-[2-[4-(4-fluorophenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90516071
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-(4-methoxyphenyl)propanamide
CID 121106620
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-3-phenylpropanamide
CID 90515846
2-(3-methoxyphenoxy)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515868
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-1-methyl-6-oxopyridazine-3-carboxamide
CID 90515938
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 90515855
N-[2-[4-(4-ethoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(4-nitrophenyl)acetamide
CID 121106637
4-bromo-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]benzenesulfonamide
CID 90516400
N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]-2-(3-methylphenoxy)acetamide
CID 90515885
2-(benzimidazol-1-yl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide
CID 90515924

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The IUPAC name of 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide (CID 90515797) is 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide.
What is the SMILES notation for 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The canonical SMILES for 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is COc1ccc(-c2cc(=O)n(CCNC(=O)Cc3ccc(Br)cc3)cn2)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
The InChIKey is VFNWJUZKUBAXLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-28-18-8-4-16(5-9-18)19-13-21(27)25(14-24-19)11-10-23-20(26)12-15-2-6-17(22)7-3-15/h2-9,13-14H,10-12H2,1H3,(H,23,26).
What are the key properties of 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide?
2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide has a molecular weight of 442.31 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[2-[4-(4-methoxyphenyl)-6-oxopyrimidin-1-yl]ethyl]acetamide is sourced from PubChem (CID 90515797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).