5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C22H20N4O4 — CID 46208818

IUPAC5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(CC(C)=O)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C22H20N4O4/c1-14(27)10-15-8-9-18(19(11-15)29-2)30-13-17-12-20(28)26-22(23-17)24-21(25-26)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,23,24,25)
InChIKeyPIAZWLVMUUQEQF-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.80
Rot. Bonds7

About 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 46208818) has the molecular formula C22H20N4O4 and a molecular weight of 404.43 g/mol. Its IUPAC name is 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID46208818
Molecular FormulaC22H20N4O4
Molecular Weight404.43 g/mol
Exact Mass404.15
IUPAC Name5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCOc1cc(CC(C)=O)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1
InChIInChI=1S/C22H20N4O4/c1-14(27)10-15-8-9-18(19(11-15)29-2)30-13-17-12-20(28)26-22(23-17)24-21(25-26)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,23,24,25)
InChIKeyPIAZWLVMUUQEQF-UHFFFAOYSA-N
XLogP2.80
TPSA98.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 46208818) is 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is COc1cc(CC(C)=O)ccc1OCc1cc(=O)n2[nH]c(-c3ccccc3)nc2n1.
What is the InChIKey of 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is PIAZWLVMUUQEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4/c1-14(27)10-15-8-9-18(19(11-15)29-2)30-13-17-12-20(28)26-22(23-17)24-21(25-26)16-6-4-3-5-7-16/h3-9,11-12H,10,13H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 404.43 g/mol, XLogP of 2.80, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-methoxy-4-(2-oxopropyl)phenoxy]methyl]-2-phenyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 46208818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).