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

C21H20BrN5O3 — CID 137094085

IUPAC2-[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
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)Nc3ncnn32)cc1C
InChIInChI=1S/C21H20BrN5O3/c1-12-3-5-15(7-13(12)2)25-20(29)10-30-18-6-4-14(22)8-16(18)17-9-19(28)26-21-23-11-24-27(17)21/h3-8,11,17H,9-10H2,1-2H3,(H,25,29)(H,23,24,26,28)/t17-/m0/s1
InChIKeyPIWVZKKTFVNZFP-KRWDZBQOSA-N
MW470.33 g/mol
LogP3.61
Rot. Bonds5

About 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

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 (PubChem CID 137094085) has the molecular formula C21H20BrN5O3 and a molecular weight of 470.33 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID137094085
Molecular FormulaC21H20BrN5O3
Molecular Weight470.33 g/mol
Exact Mass469.07
IUPAC Name2-[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
SMILESCc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)Nc3ncnn32)cc1C
InChIInChI=1S/C21H20BrN5O3/c1-12-3-5-15(7-13(12)2)25-20(29)10-30-18-6-4-14(22)8-16(18)17-9-19(28)26-21-23-11-24-27(17)21/h3-8,11,17H,9-10H2,1-2H3,(H,25,29)(H,23,24,26,28)/t17-/m0/s1
InChIKeyPIWVZKKTFVNZFP-KRWDZBQOSA-N
XLogP3.61
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.33
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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-(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
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
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-(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-[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-(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
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
2-[4-bromo-2-(1,8-dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)phenoxy]-N-(3,4-dimethylphenyl)acetamide
CID 126265734
N-(2-chlorophenyl)-2-[2-[(7R)-5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]phenoxy]acetamide
CID 137129435
(7R)-7-[5-bromo-2-[(2,6-dichlorophenyl)methoxy]phenyl]-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137042753

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)COc2ccc(Br)cc2[C@@H]2CC(=O)Nc3ncnn32)cc1C.
What is the InChIKey of 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?
The InChIKey is PIWVZKKTFVNZFP-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H20BrN5O3/c1-12-3-5-15(7-13(12)2)25-20(29)10-30-18-6-4-14(22)8-16(18)17-9-19(28)26-21-23-11-24-27(17)21/h3-8,11,17H,9-10H2,1-2H3,(H,25,29)(H,23,24,26,28)/t17-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.33 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137094085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).