5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one

C12H14N2O — CID 155044254

IUPAC5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one
SMILESC/C=C\C=C(/C=C\C)c1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O/c1-3-5-7-10(6-4-2)11-8-13-12(15)14-9-11/h3-9H,1-2H3,(H,13,14,15)/b5-3-,6-4-,10-7+
InChIKeySLRGTVBNBIMWLM-MINREMIESA-N
MW202.26 g/mol
LogP2.31
Rot. Bonds3

About 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one

5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one (PubChem CID 155044254) has the molecular formula C12H14N2O and a molecular weight of 202.26 g/mol. Its IUPAC name is 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one
PubChem CID155044254
Molecular FormulaC12H14N2O
Molecular Weight202.26 g/mol
Exact Mass202.11
IUPAC Name5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one
SMILESC/C=C\C=C(/C=C\C)c1cnc(=O)[nH]c1
InChIInChI=1S/C12H14N2O/c1-3-5-7-10(6-4-2)11-8-13-12(15)14-9-11/h3-9H,1-2H3,(H,13,14,15)/b5-3-,6-4-,10-7+
InChIKeySLRGTVBNBIMWLM-MINREMIESA-N
XLogP2.31
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.26
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one?
The IUPAC name of 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one (CID 155044254) is 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one.
What is the SMILES notation for 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one?
The canonical SMILES for 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one is C/C=C\C=C(/C=C\C)c1cnc(=O)[nH]c1.
What is the InChIKey of 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one?
The InChIKey is SLRGTVBNBIMWLM-MINREMIESA-N. The full InChI is InChI=1S/C12H14N2O/c1-3-5-7-10(6-4-2)11-8-13-12(15)14-9-11/h3-9H,1-2H3,(H,13,14,15)/b5-3-,6-4-,10-7+.
What are the key properties of 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one?
5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one has a molecular weight of 202.26 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2Z,4E,6Z)-octa-2,4,6-trien-4-yl]-1H-pyrimidin-2-one is sourced from PubChem (CID 155044254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).