3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

C18H22N2O3 — CID 67747329

IUPAC3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESC/C=C/Cn1c(=O)[nH]c(Oc2cc(C)cc(C)c2)c(CC)c1=O
InChIInChI=1S/C18H22N2O3/c1-5-7-8-20-17(21)15(6-2)16(19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,22)/b7-5+
InChIKeyXJBCYZKPJHLYMP-FNORWQNLSA-N
MW314.39 g/mol
LogP3.08
Rot. Bonds5

About 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione

3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (PubChem CID 67747329) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
PubChem CID67747329
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione
SMILESC/C=C/Cn1c(=O)[nH]c(Oc2cc(C)cc(C)c2)c(CC)c1=O
InChIInChI=1S/C18H22N2O3/c1-5-7-8-20-17(21)15(6-2)16(19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,22)/b7-5+
InChIKeyXJBCYZKPJHLYMP-FNORWQNLSA-N
XLogP3.08
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione (CID 67747329) is 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is C/C=C/Cn1c(=O)[nH]c(Oc2cc(C)cc(C)c2)c(CC)c1=O.
What is the InChIKey of 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
The InChIKey is XJBCYZKPJHLYMP-FNORWQNLSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-5-7-8-20-17(21)15(6-2)16(19-18(20)22)23-14-10-12(3)9-13(4)11-14/h5,7,9-11H,6,8H2,1-4H3,(H,19,22)/b7-5+.
What are the key properties of 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione?
3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione has a molecular weight of 314.39 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-but-2-enyl]-6-(3,5-dimethylphenoxy)-5-ethyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67747329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).