3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione

C21H27N2O6P — CID 50993944

IUPAC3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C21H27N2O6P/c1-4-28-30(27,29-5-2)15-11-7-10-14-22-16-17(3)19(24)23(21(22)26)20(25)18-12-8-6-9-13-18/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3/b10-7+
InChIKeyXCSFHTDOCFOSQM-JXMROGBWSA-N
MW434.43 g/mol
LogP3.22
Rot. Bonds10

About 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione

3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 50993944) has the molecular formula C21H27N2O6P and a molecular weight of 434.43 g/mol. Its IUPAC name is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID50993944
Molecular FormulaC21H27N2O6P
Molecular Weight434.43 g/mol
Exact Mass434.16
IUPAC Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C21H27N2O6P/c1-4-28-30(27,29-5-2)15-11-7-10-14-22-16-17(3)19(24)23(21(22)26)20(25)18-12-8-6-9-13-18/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3/b10-7+
InChIKeyXCSFHTDOCFOSQM-JXMROGBWSA-N
XLogP3.22
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.43
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione (CID 50993944) is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(CC/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OCC.
What is the InChIKey of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is XCSFHTDOCFOSQM-JXMROGBWSA-N. The full InChI is InChI=1S/C21H27N2O6P/c1-4-28-30(27,29-5-2)15-11-7-10-14-22-16-17(3)19(24)23(21(22)26)20(25)18-12-8-6-9-13-18/h6-10,12-13,16H,4-5,11,14-15H2,1-3H3/b10-7+.
What are the key properties of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 434.43 g/mol, XLogP of 3.22, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 50993944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).