(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

C24H21FN2O3 — CID 18634942

IUPAC(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H21FN2O3/c1-15-21(12-11-20-13-19(28)14-22(29)30-20)23(16-7-9-18(25)10-8-16)27-24(26-15)17-5-3-2-4-6-17/h2-12,19-20,28H,13-14H2,1H3/b12-11+/t19-,20-/m0/s1
InChIKeyBEBRCGCAICRWKW-ARZGSZHJSA-N
MW404.44 g/mol
LogP4.34
Rot. Bonds4

About (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one

(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (PubChem CID 18634942) has the molecular formula C24H21FN2O3 and a molecular weight of 404.44 g/mol. Its IUPAC name is (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.

Molecular Properties

Compound Name(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
PubChem CID18634942
Molecular FormulaC24H21FN2O3
Molecular Weight404.44 g/mol
Exact Mass404.15
IUPAC Name(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
SMILESCc1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(=O)O1
InChIInChI=1S/C24H21FN2O3/c1-15-21(12-11-20-13-19(28)14-22(29)30-20)23(16-7-9-18(25)10-8-16)27-24(26-15)17-5-3-2-4-6-17/h2-12,19-20,28H,13-14H2,1H3/b12-11+/t19-,20-/m0/s1
InChIKeyBEBRCGCAICRWKW-ARZGSZHJSA-N
XLogP4.34
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The IUPAC name of (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one (CID 18634942) is (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one.
What is the SMILES notation for (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The canonical SMILES for (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is Cc1nc(-c2ccccc2)nc(-c2ccc(F)cc2)c1/C=C/[C@H]1C[C@H](O)CC(=O)O1.
What is the InChIKey of (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
The InChIKey is BEBRCGCAICRWKW-ARZGSZHJSA-N. The full InChI is InChI=1S/C24H21FN2O3/c1-15-21(12-11-20-13-19(28)14-22(29)30-20)23(16-7-9-18(25)10-8-16)27-24(26-15)17-5-3-2-4-6-17/h2-12,19-20,28H,13-14H2,1H3/b12-11+/t19-,20-/m0/s1.
What are the key properties of (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one?
(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one has a molecular weight of 404.44 g/mol, XLogP of 4.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one is sourced from PubChem (CID 18634942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).