4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid

C15H17N2O5P — CID 164617083

IUPAC4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
SMILESO=c1[nH]c(=O)n(CC=CCP(=O)(O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H17N2O5P/c18-14-13(10-12-6-2-1-3-7-12)11-17(15(19)16-14)8-4-5-9-23(20,21)22/h1-7,11H,8-10H2,(H,16,18,19)(H2,20,21,22)
InChIKeyDWALGNXIBIOVAI-UHFFFAOYSA-N
MW336.28 g/mol
LogP0.86
Rot. Bonds6

About 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid

4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid (PubChem CID 164617083) has the molecular formula C15H17N2O5P and a molecular weight of 336.28 g/mol. Its IUPAC name is 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid.

Molecular Properties

Compound Name4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
PubChem CID164617083
Molecular FormulaC15H17N2O5P
Molecular Weight336.28 g/mol
Exact Mass336.09
IUPAC Name4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid
SMILESO=c1[nH]c(=O)n(CC=CCP(=O)(O)O)cc1Cc1ccccc1
InChIInChI=1S/C15H17N2O5P/c18-14-13(10-12-6-2-1-3-7-12)11-17(15(19)16-14)8-4-5-9-23(20,21)22/h1-7,11H,8-10H2,(H,16,18,19)(H2,20,21,22)
InChIKeyDWALGNXIBIOVAI-UHFFFAOYSA-N
XLogP0.86
TPSA112.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.28
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Benzylacyclouridine
CID 54929
5-Benzyluracil
CID 236212
5-Phenyluracil
CID 287110
N-hexyl-2,4-dioxo-5-phenyl-pyrimidine-1-carboxamide
CID 71654890
N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-phenylpropanamide
CID 2148465
1-Hydroxy-5-(2-phenylethyl)pyrimidine-2,4-dione
CID 168296700
5-(4-Methyl-benzyl)-1H-pyrimidine-2,4-dione
CID 10013550
5-Phenyl-1-(3-phenylpropyl)pyrimidine-2,4-dione
CID 267837
5-Benzyl-1-methylpyrimidine-2,4-dione
CID 306121
1,5-Dibenzylpyrimidine-2,4(1H,3H)-dione
CID 308735
5-(3-phenylpropyl)-1H-pyrimidine-2,4-dione
CID 309128
5-(2-Fluoro-benzyl)-1H-pyrimidine-2,4-dione
CID 10059301

Frequently Asked Questions

What is the IUPAC name of 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid?
The IUPAC name of 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid (CID 164617083) is 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid.
What is the SMILES notation for 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid?
The canonical SMILES for 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid is O=c1[nH]c(=O)n(CC=CCP(=O)(O)O)cc1Cc1ccccc1.
What is the InChIKey of 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid?
The InChIKey is DWALGNXIBIOVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N2O5P/c18-14-13(10-12-6-2-1-3-7-12)11-17(15(19)16-14)8-4-5-9-23(20,21)22/h1-7,11H,8-10H2,(H,16,18,19)(H2,20,21,22).
What are the key properties of 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid?
4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid has a molecular weight of 336.28 g/mol, XLogP of 0.86, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-benzyl-2,4-dioxopyrimidin-1-yl)but-2-enylphosphonic acid is sourced from PubChem (CID 164617083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).