(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one

C24H31FN2O — CID 59787439

IUPAC(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one
SMILESCC(=O)C[C@H](C)C[C@H](C)/C=C/c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C24H31FN2O/c1-15(2)23-22(12-7-16(3)13-17(4)14-18(5)28)24(27-19(6)26-23)20-8-10-21(25)11-9-20/h7-12,15-17H,13-14H2,1-6H3/b12-7+/t16-,17-/m1/s1
InChIKeyCIGMONQZYGDWAK-LECJYJLPSA-N
MW382.52 g/mol
LogP6.37
Rot. Bonds8

About (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one

(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one (PubChem CID 59787439) has the molecular formula C24H31FN2O and a molecular weight of 382.52 g/mol. Its IUPAC name is (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one.

Molecular Properties

Compound Name(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one
PubChem CID59787439
Molecular FormulaC24H31FN2O
Molecular Weight382.52 g/mol
Exact Mass382.24
IUPAC Name(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one
SMILESCC(=O)C[C@H](C)C[C@H](C)/C=C/c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C
InChIInChI=1S/C24H31FN2O/c1-15(2)23-22(12-7-16(3)13-17(4)14-18(5)28)24(27-19(6)26-23)20-8-10-21(25)11-9-20/h7-12,15-17H,13-14H2,1-6H3/b12-7+/t16-,17-/m1/s1
InChIKeyCIGMONQZYGDWAK-LECJYJLPSA-N
XLogP6.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.52
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one?
The IUPAC name of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one (CID 59787439) is (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one.
What is the SMILES notation for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one?
The canonical SMILES for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one is CC(=O)C[C@H](C)C[C@H](C)/C=C/c1c(-c2ccc(F)cc2)nc(C)nc1C(C)C.
What is the InChIKey of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one?
The InChIKey is CIGMONQZYGDWAK-LECJYJLPSA-N. The full InChI is InChI=1S/C24H31FN2O/c1-15(2)23-22(12-7-16(3)13-17(4)14-18(5)28)24(27-19(6)26-23)20-8-10-21(25)11-9-20/h7-12,15-17H,13-14H2,1-6H3/b12-7+/t16-,17-/m1/s1.
What are the key properties of (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one?
(E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one has a molecular weight of 382.52 g/mol, XLogP of 6.37, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,6S)-8-[4-(4-fluorophenyl)-2-methyl-6-propan-2-ylpyrimidin-5-yl]-4,6-dimethyloct-7-en-2-one is sourced from PubChem (CID 59787439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).