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

C18H21N2O6P — CID 53317042

IUPAC3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C18H21N2O6P/c1-14-13-19(11-7-8-12-27(24,25-2)26-3)18(23)20(16(14)21)17(22)15-9-5-4-6-10-15/h4-10,13H,11-12H2,1-3H3/b8-7+
InChIKeyNOKRJMPYAAYSMC-BQYQJAHWSA-N
MW392.35 g/mol
LogP2.05
Rot. Bonds7

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

3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione (PubChem CID 53317042) has the molecular formula C18H21N2O6P and a molecular weight of 392.35 g/mol. Its IUPAC name is 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione
PubChem CID53317042
Molecular FormulaC18H21N2O6P
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C18H21N2O6P/c1-14-13-19(11-7-8-12-27(24,25-2)26-3)18(23)20(16(14)21)17(22)15-9-5-4-6-10-15/h4-10,13H,11-12H2,1-3H3/b8-7+
InChIKeyNOKRJMPYAAYSMC-BQYQJAHWSA-N
XLogP2.05
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 52.05
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)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione (CID 53317042) is 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione is COP(=O)(C/C=C/Cn1cc(C)c(=O)n(C(=O)c2ccccc2)c1=O)OC.
What is the InChIKey of 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
The InChIKey is NOKRJMPYAAYSMC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H21N2O6P/c1-14-13-19(11-7-8-12-27(24,25-2)26-3)18(23)20(16(14)21)17(22)15-9-5-4-6-10-15/h4-10,13H,11-12H2,1-3H3/b8-7+.
What are the key properties of 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione?
3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 392.35 g/mol, XLogP of 2.05, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(E)-4-dimethoxyphosphorylbut-2-enyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 53317042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).