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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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).