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

C10H15N2O5P — CID 50993721

IUPAC1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C10H15N2O5P/c1-16-18(15,17-2)8-4-3-6-12-7-5-9(13)11-10(12)14/h3-5,7H,6,8H2,1-2H3,(H,11,13,14)/b4-3+
InChIKeySILXSMNUQXUMJB-ONEGZZNKSA-N
MW274.21 g/mol
LogP0.58
Rot. Bonds6

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

1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione (PubChem CID 50993721) has the molecular formula C10H15N2O5P and a molecular weight of 274.21 g/mol. Its IUPAC name is 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
PubChem CID50993721
Molecular FormulaC10H15N2O5P
Molecular Weight274.21 g/mol
Exact Mass274.07
IUPAC Name1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)OC
InChIInChI=1S/C10H15N2O5P/c1-16-18(15,17-2)8-4-3-6-12-7-5-9(13)11-10(12)14/h3-5,7H,6,8H2,1-2H3,(H,11,13,14)/b4-3+
InChIKeySILXSMNUQXUMJB-ONEGZZNKSA-N
XLogP0.58
TPSA90.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.21
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione (CID 50993721) is 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione is COP(=O)(C/C=C/Cn1ccc(=O)[nH]c1=O)OC.
What is the InChIKey of 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The InChIKey is SILXSMNUQXUMJB-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H15N2O5P/c1-16-18(15,17-2)8-4-3-6-12-7-5-9(13)11-10(12)14/h3-5,7H,6,8H2,1-2H3,(H,11,13,14)/b4-3+.
What are the key properties of 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione has a molecular weight of 274.21 g/mol, XLogP of 0.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 50993721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).