4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

C15H14N2O3 — CID 56670079

IUPAC4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C15H14N2O3/c1-10-3-6-12(7-4-10)20-15-13(8-5-11(2)18)14(19)16-9-17-15/h3-9H,1-2H3,(H,16,17,19)/b8-5+
InChIKeyLYJNZBRAJCHDGK-VMPITWQZSA-N
MW270.29 g/mol
LogP2.47
Rot. Bonds4

About 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56670079) has the molecular formula C15H14N2O3 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56670079
Molecular FormulaC15H14N2O3
Molecular Weight270.29 g/mol
Exact Mass270.10
IUPAC Name4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O
InChIInChI=1S/C15H14N2O3/c1-10-3-6-12(7-4-10)20-15-13(8-5-11(2)18)14(19)16-9-17-15/h3-9H,1-2H3,(H,16,17,19)/b8-5+
InChIKeyLYJNZBRAJCHDGK-VMPITWQZSA-N
XLogP2.47
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56670079) is 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2ccc(C)cc2)nc[nH]c1=O.
What is the InChIKey of 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is LYJNZBRAJCHDGK-VMPITWQZSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-10-3-6-12(7-4-10)20-15-13(8-5-11(2)18)14(19)16-9-17-15/h3-9H,1-2H3,(H,16,17,19)/b8-5+.
What are the key properties of 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 270.29 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56670079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).