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

C26H25FN2O3 — CID 14460221

IUPAC(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-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/C26H25FN2O3/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/h3-13,16,20-21,30H,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1
InChIKeyBMWVQIDFJPMMIT-DDVDASKDSA-N
MW432.50 g/mol
LogP5.15
Rot. Bonds5

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

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 14460221) has the molecular formula C26H25FN2O3 and a molecular weight of 432.50 g/mol. Its IUPAC name is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID14460221
Molecular FormulaC26H25FN2O3
Molecular Weight432.50 g/mol
Exact Mass432.18
IUPAC Name(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-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/C26H25FN2O3/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/h3-13,16,20-21,30H,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1
InChIKeyBMWVQIDFJPMMIT-DDVDASKDSA-N
XLogP5.15
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.50
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 14460221) is (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-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-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is BMWVQIDFJPMMIT-DDVDASKDSA-N. The full InChI is InChI=1S/C26H25FN2O3/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/h3-13,16,20-21,30H,14-15H2,1-2H3/b13-12+/t20-,21-/m1/s1.
What are the key properties of (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 432.50 g/mol, XLogP of 5.15, 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-[4-(4-fluorophenyl)-2-phenyl-6-propan-2-ylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 14460221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).