1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one

C28H23FN4O2 — CID 58096154

IUPAC1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H23FN4O2/c1-18-5-7-23(24(29)12-18)19-13-20(26-16-28(35-33-26)25-4-2-3-10-31-25)15-21(14-19)27(34)8-6-22-9-11-30-17-32-22/h2-5,7,9-15,17,28H,6,8,16H2,1H3
InChIKeyGTUPESDBJVINRK-UHFFFAOYSA-N
MW466.52 g/mol
LogP5.67
Rot. Bonds7

About 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one

1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one (PubChem CID 58096154) has the molecular formula C28H23FN4O2 and a molecular weight of 466.52 g/mol. Its IUPAC name is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one.

Molecular Properties

Compound Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one
PubChem CID58096154
Molecular FormulaC28H23FN4O2
Molecular Weight466.52 g/mol
Exact Mass466.18
IUPAC Name1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one
SMILESCc1ccc(-c2cc(C(=O)CCc3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1
InChIInChI=1S/C28H23FN4O2/c1-18-5-7-23(24(29)12-18)19-13-20(26-16-28(35-33-26)25-4-2-3-10-31-25)15-21(14-19)27(34)8-6-22-9-11-30-17-32-22/h2-5,7,9-15,17,28H,6,8,16H2,1H3
InChIKeyGTUPESDBJVINRK-UHFFFAOYSA-N
XLogP5.67
TPSA77.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.52
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one?
The IUPAC name of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one (CID 58096154) is 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one.
What is the SMILES notation for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one?
The canonical SMILES for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one is Cc1ccc(-c2cc(C(=O)CCc3ccncn3)cc(C3=NOC(c4ccccn4)C3)c2)c(F)c1.
What is the InChIKey of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one?
The InChIKey is GTUPESDBJVINRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN4O2/c1-18-5-7-23(24(29)12-18)19-13-20(26-16-28(35-33-26)25-4-2-3-10-31-25)15-21(14-19)27(34)8-6-22-9-11-30-17-32-22/h2-5,7,9-15,17,28H,6,8,16H2,1H3.
What are the key properties of 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one?
1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one has a molecular weight of 466.52 g/mol, XLogP of 5.67, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoro-4-methylphenyl)-5-(5-pyridin-2-yl-4,5-dihydro-1,2-oxazol-3-yl)phenyl]-3-pyrimidin-4-ylpropan-1-one is sourced from PubChem (CID 58096154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).