(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

C26H21FN4O3 — CID 58782211

IUPAC(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/n2c(-c3ccccc3)nc(-c3ccncn3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H21FN4O3/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-21-14-20(32)15-23(33)34-21/h1-13,16,20-21,32H,14-15H2/b13-11+/t20-,21-/m1/s1
InChIKeyQYIODJATNQTJLD-NGSBPTJYSA-N
MW456.48 g/mol
LogP4.35
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 58782211) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID58782211
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESO=C1C[C@H](O)C[C@@H](/C=C/n2c(-c3ccccc3)nc(-c3ccncn3)c2-c2ccc(F)cc2)O1
InChIInChI=1S/C26H21FN4O3/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-21-14-20(32)15-23(33)34-21/h1-13,16,20-21,32H,14-15H2/b13-11+/t20-,21-/m1/s1
InChIKeyQYIODJATNQTJLD-NGSBPTJYSA-N
XLogP4.35
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one (CID 58782211) is (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is O=C1C[C@H](O)C[C@@H](/C=C/n2c(-c3ccccc3)nc(-c3ccncn3)c2-c2ccc(F)cc2)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is QYIODJATNQTJLD-NGSBPTJYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c27-19-8-6-17(7-9-19)25-24(22-10-12-28-16-29-22)30-26(18-4-2-1-3-5-18)31(25)13-11-21-14-20(32)15-23(33)34-21/h1-13,16,20-21,32H,14-15H2/b13-11+/t20-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 456.48 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 58782211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).