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

C20H25N2O6P — CID 50993878

IUPAC3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C20H25N2O6P/c1-3-27-29(26,28-4-2)16-10-6-9-14-21-15-13-18(23)22(20(21)25)19(24)17-11-7-5-8-12-17/h5-9,11-13,15H,3-4,10,14,16H2,1-2H3/b9-6+
InChIKeyWEUIDMZFFGMPAL-RMKNXTFCSA-N
MW420.40 g/mol
LogP2.91
Rot. Bonds10

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

3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione (PubChem CID 50993878) has the molecular formula C20H25N2O6P and a molecular weight of 420.40 g/mol. Its IUPAC name is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione
PubChem CID50993878
Molecular FormulaC20H25N2O6P
Molecular Weight420.40 g/mol
Exact Mass420.15
IUPAC Name3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(CC/C=C/Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OCC
InChIInChI=1S/C20H25N2O6P/c1-3-27-29(26,28-4-2)16-10-6-9-14-21-15-13-18(23)22(20(21)25)19(24)17-11-7-5-8-12-17/h5-9,11-13,15H,3-4,10,14,16H2,1-2H3/b9-6+
InChIKeyWEUIDMZFFGMPAL-RMKNXTFCSA-N
XLogP2.91
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.40
LogP ≤ 52.91
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]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione (CID 50993878) is 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione is CCOP(=O)(CC/C=C/Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OCC.
What is the InChIKey of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione?
The InChIKey is WEUIDMZFFGMPAL-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H25N2O6P/c1-3-27-29(26,28-4-2)16-10-6-9-14-21-15-13-18(23)22(20(21)25)19(24)17-11-7-5-8-12-17/h5-9,11-13,15H,3-4,10,14,16H2,1-2H3/b9-6+.
What are the key properties of 3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione?
3-benzoyl-1-[(E)-5-diethoxyphosphorylpent-2-enyl]pyrimidine-2,4-dione has a molecular weight of 420.40 g/mol, XLogP of 2.91, 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]pyrimidine-2,4-dione is sourced from PubChem (CID 50993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).