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

C21H20FN5O4 — CID 3985871

IUPAC2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O4/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)
InChIKeyMUWMIIDCGKXRIS-UHFFFAOYSA-N
MW425.42 g/mol
LogP2.77
Rot. Bonds7

About 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

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 (PubChem CID 3985871) has the molecular formula C21H20FN5O4 and a molecular weight of 425.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N-(4-fluorophenyl)acetamide
PubChem CID3985871
Molecular FormulaC21H20FN5O4
Molecular Weight425.42 g/mol
Exact Mass425.15
IUPAC Name2-[2-ethoxy-4-(5-oxo-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)phenoxy]-N-(4-fluorophenyl)acetamide
SMILESCCOc1cc(C2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(F)cc1
InChIInChI=1S/C21H20FN5O4/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)
InChIKeyMUWMIIDCGKXRIS-UHFFFAOYSA-N
XLogP2.77
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.42
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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-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
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
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
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-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-(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-[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
(7S)-7-(3,4-dimethoxyphenyl)-6,7-dihydro-4H-[1,2,4]triazolo[1,5-a]pyrimidin-5-one
CID 137129590

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(C2CC(=O)Nc3ncnn32)ccc1OCC(=O)Nc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is MUWMIIDCGKXRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O4/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).
What are the key properties of 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?
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 has a molecular weight of 425.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 3985871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).