3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione

C17H19N2O6P — CID 53324953

IUPAC3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C\Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C17H19N2O6P/c1-24-26(23,25-2)13-7-6-11-18-12-10-15(20)19(17(18)22)16(21)14-8-4-3-5-9-14/h3-10,12H,11,13H2,1-2H3/b7-6-
InChIKeyAVFNANZSGCPDNV-SREVYHEPSA-N
MW378.32 g/mol
LogP1.74
Rot. Bonds7

About 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione

3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione (PubChem CID 53324953) has the molecular formula C17H19N2O6P and a molecular weight of 378.32 g/mol. Its IUPAC name is 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
PubChem CID53324953
Molecular FormulaC17H19N2O6P
Molecular Weight378.32 g/mol
Exact Mass378.10
IUPAC Name3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione
SMILESCOP(=O)(C/C=C\Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC
InChIInChI=1S/C17H19N2O6P/c1-24-26(23,25-2)13-7-6-11-18-12-10-15(20)19(17(18)22)16(21)14-8-4-3-5-9-14/h3-10,12H,11,13H2,1-2H3/b7-6-
InChIKeyAVFNANZSGCPDNV-SREVYHEPSA-N
XLogP1.74
TPSA96.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.32
LogP ≤ 51.74
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-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The IUPAC name of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione (CID 53324953) is 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione.
What is the SMILES notation for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The canonical SMILES for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione is COP(=O)(C/C=C\Cn1ccc(=O)n(C(=O)c2ccccc2)c1=O)OC.
What is the InChIKey of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
The InChIKey is AVFNANZSGCPDNV-SREVYHEPSA-N. The full InChI is InChI=1S/C17H19N2O6P/c1-24-26(23,25-2)13-7-6-11-18-12-10-15(20)19(17(18)22)16(21)14-8-4-3-5-9-14/h3-10,12H,11,13H2,1-2H3/b7-6-.
What are the key properties of 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione?
3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione has a molecular weight of 378.32 g/mol, XLogP of 1.74, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-1-[(Z)-4-dimethoxyphosphorylbut-2-enyl]pyrimidine-2,4-dione is sourced from PubChem (CID 53324953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).