N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide

C21H24FN3O5S — CID 78017556

IUPACN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide
SMILESCC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C21H24FN3O5S/c1-12(2)19-17(9-8-16-10-15(26)11-18(27)30-16)20(13-4-6-14(22)7-5-13)24-21(23-19)25-31(3,28)29/h4-9,12,15-16,26H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyWSCHZXKSCWERQN-UHFFFAOYSA-N
MW449.50 g/mol
LogP2.86
Rot. Bonds6

About N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide

N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide (PubChem CID 78017556) has the molecular formula C21H24FN3O5S and a molecular weight of 449.50 g/mol. Its IUPAC name is N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide
PubChem CID78017556
Molecular FormulaC21H24FN3O5S
Molecular Weight449.50 g/mol
Exact Mass449.14
IUPAC NameN-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide
SMILESCC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1
InChIInChI=1S/C21H24FN3O5S/c1-12(2)19-17(9-8-16-10-15(26)11-18(27)30-16)20(13-4-6-14(22)7-5-13)24-21(23-19)25-31(3,28)29/h4-9,12,15-16,26H,10-11H2,1-3H3,(H,23,24,25)
InChIKeyWSCHZXKSCWERQN-UHFFFAOYSA-N
XLogP2.86
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 73348335
N-[4-(4-fluorophenyl)-5-[(E)-2-[(2S,4R)-4-hydroxy-6-oxooxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-(trideuterio(113C)methyl)methanesulfonamide
CID 76973127
(6S)-6-[(E)-2-[4-(4-fluorophenyl)-5-methyl-2,6-di(propan-2-yl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 142205899
6-[(E)-2-[5,6-bis(4-fluorophenyl)-3-propan-2-ylpyridazin-4-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14461255
(4R,6S)-6-[2-[6-(3,5-dimethylphenyl)-2-(4-fluorophenyl)-4-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57016109
5-(4-fluorophenyl)-6-[(E)-2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-7-propan-2-yl-1H-1,8-naphthyridin-2-one
CID 67868609
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2-propan-2-ylquinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
CID 14229355
(4R,6S)-6-[(E)-2-[6-(4-fluorophenyl)-4-(4-methoxyphenyl)-2-propan-2-yl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 70363237
(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)-5-(trideuteriomethoxymethyl)-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 11561346
(4R,6S)-6-[2-[2-(4-fluorophenyl)-4-methyl-6-phenyl-3-pyridinyl]ethenyl]-4-hydroxyoxan-2-one
CID 57119414
N-[4-(4-fluorophenyl)-5-[2-[(2S,4R)-6-oxo-4-phosphanyloxyoxan-2-yl]ethenyl]-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
CID 123659381
(4S,6R)-6-[(E)-2-[4-(4-fluorophenyl)-6-methyl-2-phenylpyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
CID 18634942

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide?
The IUPAC name of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide (CID 78017556) is N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide is CC(C)c1nc(NS(C)(=O)=O)nc(-c2ccc(F)cc2)c1C=CC1CC(O)CC(=O)O1.
What is the InChIKey of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide?
The InChIKey is WSCHZXKSCWERQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O5S/c1-12(2)19-17(9-8-16-10-15(26)11-18(27)30-16)20(13-4-6-14(22)7-5-13)24-21(23-19)25-31(3,28)29/h4-9,12,15-16,26H,10-11H2,1-3H3,(H,23,24,25).
What are the key properties of N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide?
N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide has a molecular weight of 449.50 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-fluorophenyl)-5-[2-(4-hydroxy-6-oxooxan-2-yl)ethenyl]-6-propan-2-ylpyrimidin-2-yl]methanesulfonamide is sourced from PubChem (CID 78017556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).