1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one

C18H19FN4O — CID 166992004

IUPAC1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(CF)c1NCC=C
InChIInChI=1S/C18H19FN4O/c1-4-5-21-18-14(8-19)6-13(7-16(18)17(20)11(2)24)15-9-22-12(3)23-10-15/h4,6-7,9-10,20-21H,1,5,8H2,2-3H3/b20-17+
InChIKeyMXVDDZPLZPDDCI-LVZFUZTISA-N
MW326.38 g/mol
LogP3.48
Rot. Bonds7

About 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one

1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one (PubChem CID 166992004) has the molecular formula C18H19FN4O and a molecular weight of 326.38 g/mol. Its IUPAC name is 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one.

Molecular Properties

Compound Name1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
PubChem CID166992004
Molecular FormulaC18H19FN4O
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one
SMILES[H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(CF)c1NCC=C
InChIInChI=1S/C18H19FN4O/c1-4-5-21-18-14(8-19)6-13(7-16(18)17(20)11(2)24)15-9-22-12(3)23-10-15/h4,6-7,9-10,20-21H,1,5,8H2,2-3H3/b20-17+
InChIKeyMXVDDZPLZPDDCI-LVZFUZTISA-N
XLogP3.48
TPSA78.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(dimethylamino)methyl]-6-(2-methylprop-2-enimidoyl)-4-(2-methylpyrimidin-5-yl)-N-prop-2-enylaniline
CID 166992136
methanol;2-[4-(2-methylpyrimidin-5-yl)-2-(2-oxopropanimidoyl)anilino]acetaldehyde
CID 168939183
1-[2-[2-(2-ethenyl-4-fluoropyrrolidin-1-yl)prop-2-enylamino]-5-(2-methylpyrimidin-5-yl)phenyl]-1-iminopropan-2-one
CID 166992097
6-bromo-N,3-dimethylpyridin-2-amine;ethane;4-methyl-1-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]pyrrolidine-2-carbaldehyde
CID 163391670
(1R,3S,5R)-N-[(1R)-2,2-difluorocyclohexyl]-5-methyl-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
CID 163535121
1-(2,4-difluorophenyl)-2-(prop-2-enylamino)ethanone
CID 116589743
2-[3-acetyl-7-but-3-enyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetaldehyde
CID 166697065
[(1R,3S,5S)-3-[(6-bromo-3-prop-2-enyl-2-pyridinyl)carbamoyl]-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexan-5-yl]methyl methanesulfonate;(1R,3S,5R)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-[[hex-5-enyl(methyl)amino]methyl]-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5S)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;(1R,3S,5S)-N-(6-bromo-3-prop-2-enyl-2-pyridinyl)-5-(hydroxymethyl)-2-[2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide;methanesulfonyl chloride;N-methylhex-5-en-1-amine;2-[2-methyl-4-(2-methylpyrimidin-5-yl)-6-(2-oxopropanimidoyl)anilino]acetic acid;dihydrochloride
CID 159201568
ethyl 4-(prop-2-enylamino)quinoline-3-carboxylate
CID 13295816
2-(3-fluorophenyl)-N-[5-(prop-2-enylamino)-2-pyridinyl]acetamide
CID 113023879
2-methyl-N-[6-(prop-2-enylamino)-3-pyridinyl]propanamide
CID 113009307
5-(prop-2-enylamino)-N-(2,4,6-trimethylphenyl)pyrazine-2-carboxamide
CID 109272249

Frequently Asked Questions

What is the IUPAC name of 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one?
The IUPAC name of 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one (CID 166992004) is 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one.
What is the SMILES notation for 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one?
The canonical SMILES for 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one is [H]/N=C(\C(C)=O)c1cc(-c2cnc(C)nc2)cc(CF)c1NCC=C.
What is the InChIKey of 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one?
The InChIKey is MXVDDZPLZPDDCI-LVZFUZTISA-N. The full InChI is InChI=1S/C18H19FN4O/c1-4-5-21-18-14(8-19)6-13(7-16(18)17(20)11(2)24)15-9-22-12(3)23-10-15/h4,6-7,9-10,20-21H,1,5,8H2,2-3H3/b20-17+.
What are the key properties of 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one?
1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one has a molecular weight of 326.38 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(fluoromethyl)-5-(2-methylpyrimidin-5-yl)-2-(prop-2-enylamino)phenyl]-1-iminopropan-2-one is sourced from PubChem (CID 166992004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).