5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate

C23H18N2O2 — CID 2783615

IUPAC5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
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
InChIKeyKJQIUKFMQJMLAV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.78
Rot. Bonds4

About 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate

5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate (PubChem CID 2783615) has the molecular formula C23H18N2O2 and a molecular weight of 354.41 g/mol. Its IUPAC name is 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate.

Molecular Properties

Compound Name5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
PubChem CID2783615
Molecular FormulaC23H18N2O2
Molecular Weight354.41 g/mol
Exact Mass354.14
IUPAC Name5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate
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
InChIKeyKJQIUKFMQJMLAV-UHFFFAOYSA-N
XLogP2.78
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-amino-4-benzyl-1-methyl-2-phenylpyrazol-3-one
CID 154085346
5-benzyl-4-chloro-1-(4-methylphenyl)-6-oxopyridine-3-carbaldehyde
CID 101460283
3-benzyl-7-chloro-1-(4-chlorophenyl)-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 5045906
1,5-dibenzyl-6-hydroxy-3-phenylpyrimidine-2,4-dione
CID 90362075
3-benzyl-1-(4-chlorophenyl)-7-methyl-4-oxopyrimido[1,2-b]pyridazin-1-ium-2-olate
CID 110273567
6-benzyl-5-hydroxy-1,3-dimethyl-8H-pyrido[2,3-d]pyrimidine-2,4,7-trione
CID 54696224
5-benzyl-1-phenylpyridin-2-one;ethane
CID 90848479
4,5-bis(4-fluorophenyl)-1,3-diphenylimidazol-1-ium
CID 25068459
1,3-diphenylbenzimidazol-3-ium tetrafluoroborate
CID 87327223
1-oxo-2-phenylpyrazol-1-ium-3-one
CID 123792805
2-benzyl-4-[3,5-bis(2-benzyl-1-phenylimidazol-4-yl)phenyl]-1-phenylimidazole
CID 66661219
3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate
CID 110272675

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The IUPAC name of 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate (CID 2783615) is 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate.
What is the SMILES notation for 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The canonical SMILES for 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate is O=c1c(Cc2ccccc2)c([O-])[n+](-c2ccccc2)cn1-c1ccccc1.
What is the InChIKey of 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
The InChIKey is KJQIUKFMQJMLAV-UHFFFAOYSA-N. 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.
What are the key properties of 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate?
5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate has a molecular weight of 354.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-oxo-1,3-diphenylpyrimidin-3-ium-4-olate is sourced from PubChem (CID 2783615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).