5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one

C21H14FN3O2 — CID 77406667

IUPAC5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C1NC(c2ccnc(C#Cc3ccccc3)n2)C(c2cccc(F)c2)O1
InChIInChI=1S/C21H14FN3O2/c22-16-8-4-7-15(13-16)20-19(25-21(26)27-20)17-11-12-23-18(24-17)10-9-14-5-2-1-3-6-14/h1-8,11-13,19-20H,(H,25,26)
InChIKeySCJQKFPKCZZOGI-UHFFFAOYSA-N
MW359.36 g/mol
LogP3.54
Rot. Bonds2

About 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one

5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 77406667) has the molecular formula C21H14FN3O2 and a molecular weight of 359.36 g/mol. Its IUPAC name is 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID77406667
Molecular FormulaC21H14FN3O2
Molecular Weight359.36 g/mol
Exact Mass359.11
IUPAC Name5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one
SMILESO=C1NC(c2ccnc(C#Cc3ccccc3)n2)C(c2cccc(F)c2)O1
InChIInChI=1S/C21H14FN3O2/c22-16-8-4-7-15(13-16)20-19(25-21(26)27-20)17-11-12-23-18(24-17)10-9-14-5-2-1-3-6-14/h1-8,11-13,19-20H,(H,25,26)
InChIKeySCJQKFPKCZZOGI-UHFFFAOYSA-N
XLogP3.54
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one (CID 77406667) is 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one is O=C1NC(c2ccnc(C#Cc3ccccc3)n2)C(c2cccc(F)c2)O1.
What is the InChIKey of 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is SCJQKFPKCZZOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14FN3O2/c22-16-8-4-7-15(13-16)20-19(25-21(26)27-20)17-11-12-23-18(24-17)10-9-14-5-2-1-3-6-14/h1-8,11-13,19-20H,(H,25,26).
What are the key properties of 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one?
5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 359.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-fluorophenyl)-4-[2-(2-phenylethynyl)pyrimidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 77406667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).