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

C18H20N2O3 — CID 56673602

IUPAC4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-12(21)5-10-15-16(22)19-11-20-17(15)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20,22)/b10-5+
InChIKeyINJNYNMHFXYCNF-BJMVGYQFSA-N
MW312.37 g/mol
LogP3.46
Rot. Bonds4

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

4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (PubChem CID 56673602) has the molecular formula C18H20N2O3 and a molecular weight of 312.37 g/mol. Its IUPAC name is 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
PubChem CID56673602
Molecular FormulaC18H20N2O3
Molecular Weight312.37 g/mol
Exact Mass312.15
IUPAC Name4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one
SMILESCC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O
InChIInChI=1S/C18H20N2O3/c1-12(21)5-10-15-16(22)19-11-20-17(15)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20,22)/b10-5+
InChIKeyINJNYNMHFXYCNF-BJMVGYQFSA-N
XLogP3.46
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.46
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-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one (CID 56673602) is 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is CC(=O)/C=C/c1c(Oc2ccc(C(C)(C)C)cc2)nc[nH]c1=O.
What is the InChIKey of 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
The InChIKey is INJNYNMHFXYCNF-BJMVGYQFSA-N. The full InChI is InChI=1S/C18H20N2O3/c1-12(21)5-10-15-16(22)19-11-20-17(15)23-14-8-6-13(7-9-14)18(2,3)4/h5-11H,1-4H3,(H,19,20,22)/b10-5+.
What are the key properties of 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one?
4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one has a molecular weight of 312.37 g/mol, XLogP of 3.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-tert-butylphenoxy)-5-[(E)-3-oxobut-1-enyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 56673602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).