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

C26H31FN2O3 — CID 73352866

IUPAC(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C2CCCCC2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H31FN2O3/c1-16(2)24-22(13-12-21-14-20(30)15-23(31)32-21)25(17-8-10-19(27)11-9-17)29-26(28-24)18-6-4-3-5-7-18/h8-13,16,18,20-21,30H,3-7,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1
InChIKeyTUUVFNSQWXOUDX-DDVDASKDSA-N
MW438.54 g/mol
LogP5.53
Rot. Bonds5

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

(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 73352866) has the molecular formula C26H31FN2O3 and a molecular weight of 438.54 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID73352866
Molecular FormulaC26H31FN2O3
Molecular Weight438.54 g/mol
Exact Mass438.23
IUPAC Name(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCC(C)c1nc(C2CCCCC2)nc(-c2ccc(F)cc2)c1/C=C/[C@@H]1C[C@@H](O)CC(=O)O1
InChIInChI=1S/C26H31FN2O3/c1-16(2)24-22(13-12-21-14-20(30)15-23(31)32-21)25(17-8-10-19(27)11-9-17)29-26(28-24)18-6-4-3-5-7-18/h8-13,16,18,20-21,30H,3-7,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1
InChIKeyTUUVFNSQWXOUDX-DDVDASKDSA-N
XLogP5.53
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.54
LogP ≤ 55.53
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-[2,4-Bis-(4-fluoro-phenyl)-6-isopropyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 73354373
(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-[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
(E)-6-{2-[4-(4-Fluoro-phenyl)-2,6-dimethyl-pyrimidin-5-yl]-vinyl}-4-hydroxy-tetrahydro-pyran-2-one
CID 14460219

Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 73352866) is (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(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-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is CC(C)c1nc(C2CCCCC2)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-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is TUUVFNSQWXOUDX-DDVDASKDSA-N. The full InChI is InChI=1S/C26H31FN2O3/c1-16(2)24-22(13-12-21-14-20(30)15-23(31)32-21)25(17-8-10-19(27)11-9-17)29-26(28-24)18-6-4-3-5-7-18/h8-13,16,18,20-21,30H,3-7,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[2-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 438.54 g/mol, XLogP of 5.53, 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-cyclohexyl-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 73352866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).