1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one

C23H29FN2O — CID 166805414

IUPAC1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one
SMILESC=C(/C=C1/N=C(C(=O)CCCCCC)C=C(CC)N1C)c1ccccc1F
InChIInChI=1S/C23H29FN2O/c1-5-7-8-9-14-22(27)21-16-18(6-2)26(4)23(25-21)15-17(3)19-12-10-11-13-20(19)24/h10-13,15-16H,3,5-9,14H2,1-2,4H3/b23-15-
InChIKeyLQKDLRLHXBUTKP-HAHDFKILSA-N
MW368.50 g/mol
LogP5.90
Rot. Bonds9

About 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one

1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one (PubChem CID 166805414) has the molecular formula C23H29FN2O and a molecular weight of 368.50 g/mol. Its IUPAC name is 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one.

Molecular Properties

Compound Name1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one
PubChem CID166805414
Molecular FormulaC23H29FN2O
Molecular Weight368.50 g/mol
Exact Mass368.23
IUPAC Name1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one
SMILESC=C(/C=C1/N=C(C(=O)CCCCCC)C=C(CC)N1C)c1ccccc1F
InChIInChI=1S/C23H29FN2O/c1-5-7-8-9-14-22(27)21-16-18(6-2)26(4)23(25-21)15-17(3)19-12-10-11-13-20(19)24/h10-13,15-16H,3,5-9,14H2,1-2,4H3/b23-15-
InChIKeyLQKDLRLHXBUTKP-HAHDFKILSA-N
XLogP5.90
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.50
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-Fluorophenyl)-6-methyl-3,5,6,8a-tetrahydroimidazo[1,2-a]pyridin-3-yl]ethanone
CID 91521284
(E)-3-(4-fluorophenyl)-4-(7-methyl-1-azacyclohepta-1,3,5,6-tetraen-2-yl)pent-3-en-2-one
CID 142809926
5-cyclopentyl-2-[(E)-[6-(1,1-difluoroethyl)-1-methyl-4-phenylpyrimidin-2-ylidene]methyl]pent-1-en-3-one
CID 143056342
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)but-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 166805382
1-[(2E)-6-cyclopropyl-2-[(E)-2-(2-fluoro-4-methylphenyl)-3-methylpent-2-enylidene]-1-methylpyrimidin-4-yl]ethanone
CID 173977107
1-[4-(4-Fluorophenyl)-4-oxobutyl]-4,6-dimethylpyrimidin-2-one
CID 62018049
1-[3-(2-Fluorophenyl)-2-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 62018427
1-[3-(4-Fluorophenyl)-2-oxopropyl]-4,6-dimethylpyrimidin-2-one
CID 62018428
1-[3-(4-Fluorophenyl)-2-oxopropyl]-4-methylpyrimidin-2-one
CID 114217421
2-But-1-en-2-ylimino-1-[4-(3,4-difluorophenyl)cyclohexyl]-3-methylbut-3-en-1-one
CID 142308272
(3E,6Z)-3-(4-fluorophenyl)-5-[(E)-hex-2-en-2-yl]imino-4-methylocta-3,6-dien-2-one
CID 142809928
1-[(2E)-2-[2-(2-fluoro-3-methylphenyl)prop-2-enylidene]-1-methyl-6-(2-methylpropyl)pyrimidin-4-yl]ethanone
CID 145178570

Frequently Asked Questions

What is the IUPAC name of 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one?
The IUPAC name of 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one (CID 166805414) is 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one.
What is the SMILES notation for 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one?
The canonical SMILES for 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one is C=C(/C=C1/N=C(C(=O)CCCCCC)C=C(CC)N1C)c1ccccc1F.
What is the InChIKey of 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one?
The InChIKey is LQKDLRLHXBUTKP-HAHDFKILSA-N. The full InChI is InChI=1S/C23H29FN2O/c1-5-7-8-9-14-22(27)21-16-18(6-2)26(4)23(25-21)15-17(3)19-12-10-11-13-20(19)24/h10-13,15-16H,3,5-9,14H2,1-2,4H3/b23-15-.
What are the key properties of 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one?
1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one has a molecular weight of 368.50 g/mol, XLogP of 5.90, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E)-6-ethyl-2-[2-(2-fluorophenyl)prop-2-enylidene]-1-methylpyrimidin-4-yl]heptan-1-one is sourced from PubChem (CID 166805414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).