3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole

C17H15ClFN3O2 — CID 58774445

IUPAC3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(COc2ccc(C(C)c3nc(Cl)ncc3F)cc2)no1
InChIInChI=1S/C17H15ClFN3O2/c1-10-7-13(22-24-10)9-23-14-5-3-12(4-6-14)11(2)16-15(19)8-20-17(18)21-16/h3-8,11H,9H2,1-2H3
InChIKeyXOWDAKINAGNXFY-UHFFFAOYSA-N
MW347.78 g/mol
LogP4.30
Rot. Bonds5

About 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole

3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole (PubChem CID 58774445) has the molecular formula C17H15ClFN3O2 and a molecular weight of 347.78 g/mol. Its IUPAC name is 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole.

Molecular Properties

Compound Name3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole
PubChem CID58774445
Molecular FormulaC17H15ClFN3O2
Molecular Weight347.78 g/mol
Exact Mass347.08
IUPAC Name3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole
SMILESCc1cc(COc2ccc(C(C)c3nc(Cl)ncc3F)cc2)no1
InChIInChI=1S/C17H15ClFN3O2/c1-10-7-13(22-24-10)9-23-14-5-3-12(4-6-14)11(2)16-15(19)8-20-17(18)21-16/h3-8,11H,9H2,1-2H3
InChIKeyXOWDAKINAGNXFY-UHFFFAOYSA-N
XLogP4.30
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.78
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole?
The IUPAC name of 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole (CID 58774445) is 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole.
What is the SMILES notation for 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole?
The canonical SMILES for 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole is Cc1cc(COc2ccc(C(C)c3nc(Cl)ncc3F)cc2)no1.
What is the InChIKey of 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole?
The InChIKey is XOWDAKINAGNXFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClFN3O2/c1-10-7-13(22-24-10)9-23-14-5-3-12(4-6-14)11(2)16-15(19)8-20-17(18)21-16/h3-8,11H,9H2,1-2H3.
What are the key properties of 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole?
3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole has a molecular weight of 347.78 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[1-(2-chloro-5-fluoropyrimidin-4-yl)ethyl]phenoxy]methyl]-5-methyl-1,2-oxazole is sourced from PubChem (CID 58774445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).