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

C12H19N2O5P — CID 53323000

IUPAC1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/Cn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C12H19N2O5P/c1-4-18-20(17,19-5-2)8-6-7-14-9-10(3)11(15)13-12(14)16/h6,8-9H,4-5,7H2,1-3H3,(H,13,15,16)/b8-6+
InChIKeyQRZIBZXVWRHQAG-SOFGYWHQSA-N
MW302.27 g/mol
LogP1.62
Rot. Bonds7

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

1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 53323000) has the molecular formula C12H19N2O5P and a molecular weight of 302.27 g/mol. Its IUPAC name is 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID53323000
Molecular FormulaC12H19N2O5P
Molecular Weight302.27 g/mol
Exact Mass302.10
IUPAC Name1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCCOP(=O)(/C=C/Cn1cc(C)c(=O)[nH]c1=O)OCC
InChIInChI=1S/C12H19N2O5P/c1-4-18-20(17,19-5-2)8-6-7-14-9-10(3)11(15)13-12(14)16/h6,8-9H,4-5,7H2,1-3H3,(H,13,15,16)/b8-6+
InChIKeyQRZIBZXVWRHQAG-SOFGYWHQSA-N
XLogP1.62
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione (CID 53323000) is 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione is CCOP(=O)(/C=C/Cn1cc(C)c(=O)[nH]c1=O)OCC.
What is the InChIKey of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is QRZIBZXVWRHQAG-SOFGYWHQSA-N. The full InChI is InChI=1S/C12H19N2O5P/c1-4-18-20(17,19-5-2)8-6-7-14-9-10(3)11(15)13-12(14)16/h6,8-9H,4-5,7H2,1-3H3,(H,13,15,16)/b8-6+.
What are the key properties of 1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione?
1-[(E)-3-diethoxyphosphorylprop-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 302.27 g/mol, XLogP of 1.62, 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]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53323000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).