6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione

C19H24N2O4 — CID 24884730

IUPAC6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(COC/C=C/CO)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N2O4/c1-14(2)17-16(12-15-8-4-3-5-9-15)21(19(24)20-18(17)23)13-25-11-7-6-10-22/h3-9,14,22H,10-13H2,1-2H3,(H,20,23,24)/b7-6+
InChIKeyIEJNDLSIYQXWTL-VOTSOKGWSA-N
MW344.41 g/mol
LogP1.77
Rot. Bonds8

About 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione

6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione (PubChem CID 24884730) has the molecular formula C19H24N2O4 and a molecular weight of 344.41 g/mol. Its IUPAC name is 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione.

Molecular Properties

Compound Name6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
PubChem CID24884730
Molecular FormulaC19H24N2O4
Molecular Weight344.41 g/mol
Exact Mass344.17
IUPAC Name6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione
SMILESCC(C)c1c(Cc2ccccc2)n(COC/C=C/CO)c(=O)[nH]c1=O
InChIInChI=1S/C19H24N2O4/c1-14(2)17-16(12-15-8-4-3-5-9-15)21(19(24)20-18(17)23)13-25-11-7-6-10-22/h3-9,14,22H,10-13H2,1-2H3,(H,20,23,24)/b7-6+
InChIKeyIEJNDLSIYQXWTL-VOTSOKGWSA-N
XLogP1.77
TPSA84.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione with MolForge

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Related Compounds

[(Z)-4-[(6-benzyl-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl)methoxy]but-2-enyl] 4-methylbenzoate
CID 11698348
1-(2-hydroxyethoxymethyl)-6-(naphthalen-1-ylmethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 509571
1-(ethoxymethyl)-5-propan-2-yl-6-[[3-(trifluoromethyl)phenyl]methyl]pyrimidine-2,4-dione
CID 24776874
(Z)-4-[3-[[4-[[6-[(3,5-dimethylphenyl)methyl]-2,4-dioxo-5-propan-2-ylpyrimidin-1-yl]methoxymethyl]phenyl]methyl]phenyl]-4-hydroxy-2-oxobut-3-enoic acid
CID 46906299
6-[(3,5-dimethylphenyl)methyl]-1-(3-phenylprop-2-enyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 54541334
6-benzyl-1-[4-(4-fluorophenyl)butyl]-5-propan-2-ylpyrimidine-2,4-dione
CID 52937849
6-[(3,5-dimethylphenyl)methyl]-1-[[(E)-3-phenylprop-2-enoxy]methyl]-5-propylpyrimidine-2,4-dione
CID 6480198
6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-1-(ethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 24776986
6-chloro-1-(2-phenylethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 11244192
6-[(3,5-dimethylphenyl)methyl]-5-ethyl-1-[[(E)-3-phenylprop-2-enoxy]methyl]pyrimidine-2,4-dione
CID 6480197
1-[(4-acetylphenyl)methoxymethyl]-6-benzyl-5-ethylpyrimidine-2,4-dione
CID 16747813
6-benzyl-3-phenacyl-1-(phenylmethoxymethyl)-5-propan-2-ylpyrimidine-2,4-dione
CID 10600839

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The IUPAC name of 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione (CID 24884730) is 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The canonical SMILES for 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione is CC(C)c1c(Cc2ccccc2)n(COC/C=C/CO)c(=O)[nH]c1=O.
What is the InChIKey of 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
The InChIKey is IEJNDLSIYQXWTL-VOTSOKGWSA-N. The full InChI is InChI=1S/C19H24N2O4/c1-14(2)17-16(12-15-8-4-3-5-9-15)21(19(24)20-18(17)23)13-25-11-7-6-10-22/h3-9,14,22H,10-13H2,1-2H3,(H,20,23,24)/b7-6+.
What are the key properties of 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione?
6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione has a molecular weight of 344.41 g/mol, XLogP of 1.77, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-1-[[(E)-4-hydroxybut-2-enoxy]methyl]-5-propan-2-ylpyrimidine-2,4-dione is sourced from PubChem (CID 24884730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).