5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one

C23H19N2O2+ — CID 2783616

IUPAC5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one
SMILESO=c1c(Cc2ccccc2)c(O)[n+](-c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c26-22-21(16-18-10-4-1-5-11-18)23(27)25(20-14-8-3-9-15-20)17-24(22)19-12-6-2-7-13-19/h1-15,17H,16H2/p+1
InChIKeyKJQIUKFMQJMLAV-UHFFFAOYSA-O
MW355.42 g/mol
LogP3.41
Rot. Bonds4

About 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one

5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one (PubChem CID 2783616) has the molecular formula C23H19N2O2+ and a molecular weight of 355.42 g/mol. Its IUPAC name is 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one.

Molecular Properties

Compound Name5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one
PubChem CID2783616
Molecular FormulaC23H19N2O2+
Molecular Weight355.42 g/mol
Exact Mass355.14
IUPAC Name5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one
SMILESO=c1c(Cc2ccccc2)c(O)[n+](-c2ccccc2)cn1-c1ccccc1
InChIInChI=1S/C23H18N2O2/c26-22-21(16-18-10-4-1-5-11-18)23(27)25(20-14-8-3-9-15-20)17-24(22)19-12-6-2-7-13-19/h1-15,17H,16H2/p+1
InChIKeyKJQIUKFMQJMLAV-UHFFFAOYSA-O
XLogP3.41
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2,6-dimethyl-1,5-diphenyl-4(1H)-pyrimidinone
CID 759873
2-{[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 135465278
6-Phenyl-3-[5-(4-phenylpiperazin-1-yl)pentyl]pyrimidin-4-one
CID 134130379
5-benzoyl-6-hydroxy-2,3-diphenyl-4(3H)-pyrimidinone
CID 135401328
5-benzyl-6-hydroxy-3-(4-methylphenyl)-2-{[2-oxo-2-(piperidin-1-yl)ethyl]sulfanyl}pyrimidin-4(3H)-one
CID 135443865
2-(5-benzyl-6-hydroxy-4-oxo-1-phenylpyrimidin-2-yl)sulfanyl-N,N-diethylacetamide
CID 135512331
2-Ethyl-6-methyl-1,5-diphenylpyrimidin-4-one
CID 776578
2-{[5-benzyl-4-hydroxy-1-(2-methylphenyl)-6-oxo-1,6-dihydropyrimidin-2-yl]sulfanyl}-N,N-diethylacetamide
CID 135427411
5-benzyl-2-((2-(diethylamino)ethyl)thio)-6-hydroxy-3-phenylpyrimidin-4(3H)-one hydrochloride
CID 135455187
2-[(5-benzyl-4-hydroxy-6-oxo-1-phenyl-1,6-dihydro-2-pyrimidinyl)thio]-N-(4-methylphenyl)acetamide
CID 135406765
2-((2-(diethylamino)ethyl)thio)-6-hydroxy-3,5-diphenylpyrimidin-4(3H)-one hydrochloride
CID 135438860
3-[4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]-N-methyl-N-phenylpropanamide
CID 283861

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one?
The IUPAC name of 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one (CID 2783616) is 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one.
What is the SMILES notation for 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one?
The canonical SMILES for 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one is O=c1c(Cc2ccccc2)c(O)[n+](-c2ccccc2)cn1-c1ccccc1.
What is the InChIKey of 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one?
The InChIKey is KJQIUKFMQJMLAV-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H18N2O2/c26-22-21(16-18-10-4-1-5-11-18)23(27)25(20-14-8-3-9-15-20)17-24(22)19-12-6-2-7-13-19/h1-15,17H,16H2/p+1.
What are the key properties of 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one?
5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one has a molecular weight of 355.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-hydroxy-1,3-diphenylpyrimidin-1-ium-4-one is sourced from PubChem (CID 2783616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).