3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide

C22H19FN4O3 — CID 46279862

IUPAC3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C22H19FN4O3/c1-14-5-7-15(8-6-14)12-24-18(28)9-10-27-13-25-21-19(22(27)29)20(26-30-21)16-3-2-4-17(23)11-16/h2-8,11,13H,9-10,12H2,1H3,(H,24,28)
InChIKeyYLKSBOOZWGTJOF-UHFFFAOYSA-N
MW406.42 g/mol
LogP3.21
Rot. Bonds6

About 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide

3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide (PubChem CID 46279862) has the molecular formula C22H19FN4O3 and a molecular weight of 406.42 g/mol. Its IUPAC name is 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide.

Molecular Properties

Compound Name3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
PubChem CID46279862
Molecular FormulaC22H19FN4O3
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
SMILESCc1ccc(CNC(=O)CCn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1
InChIInChI=1S/C22H19FN4O3/c1-14-5-7-15(8-6-14)12-24-18(28)9-10-27-13-25-21-19(22(27)29)20(26-30-21)16-3-2-4-17(23)11-16/h2-8,11,13H,9-10,12H2,1H3,(H,24,28)
InChIKeyYLKSBOOZWGTJOF-UHFFFAOYSA-N
XLogP3.21
TPSA90.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide?
The IUPAC name of 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide (CID 46279862) is 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide.
What is the SMILES notation for 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide?
The canonical SMILES for 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide is Cc1ccc(CNC(=O)CCn2cnc3onc(-c4cccc(F)c4)c3c2=O)cc1.
What is the InChIKey of 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide?
The InChIKey is YLKSBOOZWGTJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN4O3/c1-14-5-7-15(8-6-14)12-24-18(28)9-10-27-13-25-21-19(22(27)29)20(26-30-21)16-3-2-4-17(23)11-16/h2-8,11,13H,9-10,12H2,1H3,(H,24,28).
What are the key properties of 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide?
3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide has a molecular weight of 406.42 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-fluorophenyl)-4-oxo-[1,2]oxazolo[5,4-d]pyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide is sourced from PubChem (CID 46279862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).