1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione

C11H17N2O5P — CID 53325829

IUPAC1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/Cn1ccc(=O)[nH]c1=O)OCC
InChIInChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)9-5-7-13-8-6-10(14)12-11(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,12,14,15)/b9-5+
InChIKeyOSMMQGSSXYNLBV-WEVVVXLNSA-N
MW288.24 g/mol
LogP1.32
Rot. Bonds7

About 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione

1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione (PubChem CID 53325829) has the molecular formula C11H17N2O5P and a molecular weight of 288.24 g/mol. Its IUPAC name is 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
PubChem CID53325829
Molecular FormulaC11H17N2O5P
Molecular Weight288.24 g/mol
Exact Mass288.09
IUPAC Name1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/Cn1ccc(=O)[nH]c1=O)OCC
InChIInChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)9-5-7-13-8-6-10(14)12-11(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,12,14,15)/b9-5+
InChIKeyOSMMQGSSXYNLBV-WEVVVXLNSA-N
XLogP1.32
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.24
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-4-[hexadecyl(propyl)phosphoryl]but-2-enyl]pyrimidine-2,4-dione
CID 66876395
CID 73212630
CID 73212630
1-(selanylmethyl)pyrimidine-2,4-dione
CID 173469434
[(E)-4-(2,4-dioxopyrimidin-1-yl)but-2-enyl]-(3-propan-2-yloxypropoxy)phosphinic acid
CID 122447940
1-[(2,4-dioxopyrimidin-1-yl)methyl]pyrimidine-2,4-dione
CID 57209539
1-[[(3S,5R)-5-diethoxyphosphoryl-2-methyl-1,2-oxazolidin-3-yl]methyl]pyrimidine-2,4-dione
CID 132851032
ethyl 4-(2,4-dioxopyrimidin-1-yl)-3-oxobutanoate
CID 63898906
tert-butyl 2-(2,4-dioxopyrimidin-1-yl)acetate
CID 2802880
1-[(E)-2-diethoxyphosphorylethenyl]-5-methylpyrimidine-2,4-dione
CID 5470771
1-[(2R,3R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(Z)-3-diethoxyphosphorylprop-2-enoxy]-3-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
CID 162406848
2-(2,4-dioxopyrimidin-1-yl)-N-methylacetamide
CID 60699315
2-[[2-(2,4-dioxopyrimidin-1-yl)acetyl]-ethylamino]acetic acid
CID 54901429

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione (CID 53325829) is 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione is CCOP(=O)(/C=C/Cn1ccc(=O)[nH]c1=O)OCC.
What is the InChIKey of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione?
The InChIKey is OSMMQGSSXYNLBV-WEVVVXLNSA-N. The full InChI is InChI=1S/C11H17N2O5P/c1-3-17-19(16,18-4-2)9-5-7-13-8-6-10(14)12-11(13)15/h5-6,8-9H,3-4,7H2,1-2H3,(H,12,14,15)/b9-5+.
What are the key properties of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione?
1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione has a molecular weight of 288.24 g/mol, XLogP of 1.32, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-diethoxyphosphorylprop-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 53325829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).