(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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Related Compounds

(4R,6S)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)-5-pyridin-4-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 70971267
(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-phenylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;(3R,5R)-7-[4-(2-anilinopyrimidin-4-yl)-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(3R,5R)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;(4R,6R)-6-[2-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one
CID 161206014
(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57119414
(4R,6S)-6-[(E)-2-[4-[3-(cyclohexylamino)phenyl]-5-(4-fluorophenyl)-2-propan-2-ylimidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 22843814
(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18634942
7-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]-3,5-dihydroxyhept-6-enoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-[2-(methylamino)pyrimidin-4-yl]imidazol-1-yl]ethenyl]-4-hydroxyoxan-2-one;7-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoic acid;6-[2-[2-tert-butyl-5-(4-fluorophenyl)-4-pyridin-4-ylimidazol-1-yl]ethyl]-4-hydroxyoxan-2-one;3,5-dihydroxy-7-[2-(1-hydroxycyclopropyl)-5-phenyl-4-pyridin-4-ylimidazol-1-yl]heptanoic acid
CID 162279331
calcium (3S,5S)-7-[5-(4-fluorophenyl)-2-phenyl-4-pyrimidin-4-ylimidazol-1-yl]-3,5-dihydroxyheptanoate
CID 161357999
(4S,6R)-6-[(E)-2-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 11003967
(4R,6S)-6-[(E)-2-[2-[(2S)-butan-2-yl]-4-(4-fluorophenyl)-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 67751046
6-[3-[4,5-bis(4-fluorophenyl)-2-prop-1-en-2-ylimidazol-1-yl]prop-1-enyl]-4-hydroxyoxan-2-one
CID 67944493
(4S,6R)-6-[(E)-2-[2-(4-fluorophenyl)-5,5-dimethyl-4-phenylcyclopenta-1,3-dien-1-yl]ethenyl]-4-hydroxyoxan-2-one
CID 88615917
4-hydroxy-6-[(E)-2-(4-phenyl-3-pyridinyl)ethenyl]oxan-2-one
CID 143655792

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).