(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

C26H24F2N2O3 — CID 73354373

IUPAC(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)24-22(12-11-21-13-20(31)14-23(32)33-21)25(16-3-7-18(27)8-4-16)30-26(29-24)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+/t20-,21-/m1/s1
InChIKeyHNLJLKKZTYTOJO-LKWCPCFXSA-N
MW450.49 g/mol
LogP5.29
Rot. Bonds5

About (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73354373) has the molecular formula C26H24F2N2O3 and a molecular weight of 450.49 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73354373
Molecular FormulaC26H24F2N2O3
Molecular Weight450.49 g/mol
Exact Mass450.18
IUPAC Name(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H24F2N2O3/c1-15(2)24-22(12-11-21-13-20(31)14-23(32)33-21)25(16-3-7-18(27)8-4-16)30-26(29-24)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+/t20-,21-/m1/s1
InChIKeyHNLJLKKZTYTOJO-LKWCPCFXSA-N
XLogP5.29
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.49
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Rosuvastatin
CID 446157
Glenvastatin
CID 5281970
Rosuvastatin Lactone
CID 29918986
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-diisopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73348335
Rosuvastatin diastereomers
CID 6439133
N-Desmethyl rosuvastatin
CID 9956224
(E)-6-{2-[2-Cyclohexyl-4-(4-fluoro-phenyl)-6-isopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73352866
(E)-7-[4-(4-fluorophenyl)-2-[methyl(methylsulfonyl)amino]-6-propan-2-ylpyrimidin-5-yl]-3,5-dihydroxyhept-6-enoic acid
CID 6239562
Rosuvastatin(1-)
CID 9869776
(E)-6-{2-[4,6-Bis-(4-fluoro-phenyl)-2-isopropyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 67869344
(E)-6-{2-[2-(4-Fluoro-phenyl)-4-isopropyl-6-phenyl-pyridin-3-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 67869518
(3S,5R,6E)-7-(4-(4-Fluorophenyl)-6-(1-methylethyl)-2-(methyl(methylsulfonyl)amino)-5-pyrimidinyl)-3,5-dihydroxy-6-heptenoic acid
CID 12136803

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 73354373) is (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(-c2ccc(F)cc2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1.
What is the InChIKey of (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is HNLJLKKZTYTOJO-LKWCPCFXSA-N. The full InChI is InChI=1S/C26H24F2N2O3/c1-15(2)24-22(12-11-21-13-20(31)14-23(32)33-21)25(16-3-7-18(27)8-4-16)30-26(29-24)17-5-9-19(28)10-6-17/h3-12,15,20-21,31H,13-14H2,1-2H3/b12-11+/t20-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 450.49 g/mol, XLogP of 5.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S)-6-[(E)-2-[2,4-bis(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73354373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).