(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one

C17H24N2O — CID 129234840

IUPAC(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one
SMILESC=C/C=C\C=C1/CN=C(C)N(CC/C=C/CCC)C1=O
InChIInChI=1S/C17H24N2O/c1-4-6-8-9-11-13-19-15(3)18-14-16(17(19)20)12-10-7-5-2/h5,7-10,12H,2,4,6,11,13-14H2,1,3H3/b9-8+,10-7-,16-12+
InChIKeyHIASZVYBBJZBKY-FWGRPVQCSA-N
MW272.39 g/mol
LogP3.66
Rot. Bonds7

About (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one

(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one (PubChem CID 129234840) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one.

Molecular Properties

Compound Name(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one
PubChem CID129234840
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one
SMILESC=C/C=C\C=C1/CN=C(C)N(CC/C=C/CCC)C1=O
InChIInChI=1S/C17H24N2O/c1-4-6-8-9-11-13-19-15(3)18-14-16(17(19)20)12-10-7-5-2/h5,7-10,12H,2,4,6,11,13-14H2,1,3H3/b9-8+,10-7-,16-12+
InChIKeyHIASZVYBBJZBKY-FWGRPVQCSA-N
XLogP3.66
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one?
The IUPAC name of (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one (CID 129234840) is (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one.
What is the SMILES notation for (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one?
The canonical SMILES for (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one is C=C/C=C\C=C1/CN=C(C)N(CC/C=C/CCC)C1=O.
What is the InChIKey of (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one?
The InChIKey is HIASZVYBBJZBKY-FWGRPVQCSA-N. The full InChI is InChI=1S/C17H24N2O/c1-4-6-8-9-11-13-19-15(3)18-14-16(17(19)20)12-10-7-5-2/h5,7-10,12H,2,4,6,11,13-14H2,1,3H3/b9-8+,10-7-,16-12+.
What are the key properties of (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one?
(5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one has a molecular weight of 272.39 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[(E)-hept-3-enyl]-2-methyl-5-[(2Z)-penta-2,4-dienylidene]-4H-pyrimidin-6-one is sourced from PubChem (CID 129234840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).