4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

C18H18N2O4 — CID 56670104

IUPAC4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O
InChIInChI=1S/C18H18N2O4/c1-10-7-14(13(4)22)8-11(2)16(10)24-18-15(6-5-12(3)21)17(23)19-9-20-18/h5-9H,1-4H3,(H,19,20,23)/b6-5+
InChIKeyVQNHSRFQHIGXEQ-AATRIKPKSA-N
MW326.35 g/mol
LogP2.98
Rot. Bonds5

About 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one

4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56670104) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56670104
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O
InChIInChI=1S/C18H18N2O4/c1-10-7-14(13(4)22)8-11(2)16(10)24-18-15(6-5-12(3)21)17(23)19-9-20-18/h5-9H,1-4H3,(H,19,20,23)/b6-5+
InChIKeyVQNHSRFQHIGXEQ-AATRIKPKSA-N
XLogP2.98
TPSA89.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56670104) is 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2c(C)cc(C(C)=O)cc2C)nc[nH]c1=O.
What is the InChIKey of 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is VQNHSRFQHIGXEQ-AATRIKPKSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-10-7-14(13(4)22)8-11(2)16(10)24-18-15(6-5-12(3)21)17(23)19-9-20-18/h5-9H,1-4H3,(H,19,20,23)/b6-5+.
What are the key properties of 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 326.35 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetyl-2,6-dimethylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56670104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).