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

C18H22N2O4 — CID 67747738

IUPAC6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(C/C=C/CO)c1=O
InChIInChI=1S/C18H22N2O4/c1-4-15-16(24-14-10-12(2)9-13(3)11-14)19-18(23)20(17(15)22)7-5-6-8-21/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,19,23)/b6-5+
InChIKeyVZMPOQWMCRQEOC-AATRIKPKSA-N
MW330.38 g/mol
LogP2.06
Rot. Bonds6

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

6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione (PubChem CID 67747738) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
PubChem CID67747738
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione
SMILESCCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(C/C=C/CO)c1=O
InChIInChI=1S/C18H22N2O4/c1-4-15-16(24-14-10-12(2)9-13(3)11-14)19-18(23)20(17(15)22)7-5-6-8-21/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,19,23)/b6-5+
InChIKeyVZMPOQWMCRQEOC-AATRIKPKSA-N
XLogP2.06
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione (CID 67747738) is 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione is CCc1c(Oc2cc(C)cc(C)c2)[nH]c(=O)n(C/C=C/CO)c1=O.
What is the InChIKey of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
The InChIKey is VZMPOQWMCRQEOC-AATRIKPKSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-4-15-16(24-14-10-12(2)9-13(3)11-14)19-18(23)20(17(15)22)7-5-6-8-21/h5-6,9-11,21H,4,7-8H2,1-3H3,(H,19,23)/b6-5+.
What are the key properties of 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione?
6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione has a molecular weight of 330.38 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylphenoxy)-5-ethyl-3-[(E)-4-hydroxybut-2-enyl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 67747738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).