N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

C21H20BrN5O4 — CID 137129642

IUPACN-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
SMILESCCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O4/c1-2-30-18-9-13(16-10-19(28)26-21-23-12-24-27(16)21)3-8-17(18)31-11-20(29)25-15-6-4-14(22)5-7-15/h3-9,12,16H,2,10-11H2,1H3,(H,25,29)(H,23,24,26,28)/t16-/m0/s1
InChIKeyOTIMXWUQXDWAFL-INIZCTEOSA-N
MW486.33 g/mol
LogP3.39
Rot. Bonds7

About N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide

N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (PubChem CID 137129642) has the molecular formula C21H20BrN5O4 and a molecular weight of 486.33 g/mol. Its IUPAC name is N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.

Molecular Properties

Compound NameN-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
PubChem CID137129642
Molecular FormulaC21H20BrN5O4
Molecular Weight486.33 g/mol
Exact Mass485.07
IUPAC NameN-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
SMILESCCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C21H20BrN5O4/c1-2-30-18-9-13(16-10-19(28)26-21-23-12-24-27(16)21)3-8-17(18)31-11-20(29)25-15-6-4-14(22)5-7-15/h3-9,12,16H,2,10-11H2,1H3,(H,25,29)(H,23,24,26,28)/t16-/m0/s1
InChIKeyOTIMXWUQXDWAFL-INIZCTEOSA-N
XLogP3.39
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N-(4-fluorophenyl)acetamide
CID 3985871
N-(4-bromo-2-methylphenyl)-2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]acetamide
CID 3968975
N-(3-chlorophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129562
2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(4-methoxyphenyl)acetamide
CID 137129688
N-(2,5-dimethylphenyl)-2-[2-ethoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137093610
2-[2-ethoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 137093786
N-(4-chlorophenyl)-2-[2-methoxy-4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129437
2-[4-bromo-2-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 137094085
2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 137094086
N-(4-bromo-3-methylphenyl)-2-[4-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129698
2-[4-bromo-2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]-N-(3-chlorophenyl)acetamide
CID 137129523
N-(3-methylphenyl)-2-[4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137045167

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The IUPAC name of N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide (CID 137129642) is N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide.
What is the SMILES notation for N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The canonical SMILES for N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is CCOc1cc([C@@H]2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
The InChIKey is OTIMXWUQXDWAFL-INIZCTEOSA-N. The full InChI is InChI=1S/C21H20BrN5O4/c1-2-30-18-9-13(16-10-19(28)26-21-23-12-24-27(16)21)3-8-17(18)31-11-20(29)25-15-6-4-14(22)5-7-15/h3-9,12,16H,2,10-11H2,1H3,(H,25,29)(H,23,24,26,28)/t16-/m0/s1.
What are the key properties of N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide?
N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide has a molecular weight of 486.33 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-2-[2-ethoxy-4-[(7S)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide is sourced from PubChem (CID 137129642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).