5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

C16H18N2O4 — CID 4902650

IUPAC5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-3-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(8-6-11)22-4-2/h3,5-8,20H,1,4,9-10H2,2H3,(H,17,19,21)
InChIKeyWXNIAPIICXJILN-UHFFFAOYSA-N
MW302.33 g/mol
LogP1.42
Rot. Bonds6

About 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione

5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (PubChem CID 4902650) has the molecular formula C16H18N2O4 and a molecular weight of 302.33 g/mol. Its IUPAC name is 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
PubChem CID4902650
Molecular FormulaC16H18N2O4
Molecular Weight302.33 g/mol
Exact Mass302.13
IUPAC Name5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
SMILESC=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O
InChIInChI=1S/C16H18N2O4/c1-3-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(8-6-11)22-4-2/h3,5-8,20H,1,4,9-10H2,2H3,(H,17,19,21)
InChIKeyWXNIAPIICXJILN-UHFFFAOYSA-N
XLogP1.42
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 51.42
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 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The IUPAC name of 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione (CID 4902650) is 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is C=CCn1c(O)c(Cc2ccc(OCC)cc2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
The InChIKey is WXNIAPIICXJILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4/c1-3-9-18-15(20)13(14(19)17-16(18)21)10-11-5-7-12(8-6-11)22-4-2/h3,5-8,20H,1,4,9-10H2,2H3,(H,17,19,21).
What are the key properties of 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione?
5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione has a molecular weight of 302.33 g/mol, XLogP of 1.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione is sourced from PubChem (CID 4902650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).