1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine

C21H28BrF2N3O2S — CID 142275157

IUPAC1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine
SMILESC=NCSC.CC.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/N
InChIInChI=1S/C16H15BrF2N2O2.C3H7NS.C2H6/c1-10-7-14(15(17)16(22)21(10)6-2-5-20)23-9-11-3-4-12(18)8-13(11)19;1-4-3-5-2;1-2/h2-5,7-8H,6,9,20H2,1H3;1,3H2,2H3;1-2H3/b5-2+;;
InChIKeyHJSTVWGEGPXWFT-OPIVVEOKSA-N
MW504.44 g/mol
LogP5.28
Rot. Bonds7

About 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine

1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine (PubChem CID 142275157) has the molecular formula C21H28BrF2N3O2S and a molecular weight of 504.44 g/mol. Its IUPAC name is 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine.

Molecular Properties

Compound Name1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine
PubChem CID142275157
Molecular FormulaC21H28BrF2N3O2S
Molecular Weight504.44 g/mol
Exact Mass503.11
IUPAC Name1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine
SMILESC=NCSC.CC.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/N
InChIInChI=1S/C16H15BrF2N2O2.C3H7NS.C2H6/c1-10-7-14(15(17)16(22)21(10)6-2-5-20)23-9-11-3-4-12(18)8-13(11)19;1-4-3-5-2;1-2/h2-5,7-8H,6,9,20H2,1H3;1,3H2,2H3;1-2H3/b5-2+;;
InChIKeyHJSTVWGEGPXWFT-OPIVVEOKSA-N
XLogP5.28
TPSA69.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.44
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine?
The IUPAC name of 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine (CID 142275157) is 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine.
What is the SMILES notation for 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine?
The canonical SMILES for 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine is C=NCSC.CC.Cc1cc(OCc2ccc(F)cc2F)c(Br)c(=O)n1C/C=C/N.
What is the InChIKey of 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine?
The InChIKey is HJSTVWGEGPXWFT-OPIVVEOKSA-N. The full InChI is InChI=1S/C16H15BrF2N2O2.C3H7NS.C2H6/c1-10-7-14(15(17)16(22)21(10)6-2-5-20)23-9-11-3-4-12(18)8-13(11)19;1-4-3-5-2;1-2/h2-5,7-8H,6,9,20H2,1H3;1,3H2,2H3;1-2H3/b5-2+;;.
What are the key properties of 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine?
1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine has a molecular weight of 504.44 g/mol, XLogP of 5.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-aminoprop-2-enyl]-3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methylpyridin-2-one;ethane;N-(methylsulfanylmethyl)methanimine is sourced from PubChem (CID 142275157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).