3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate

C24H20N2O4 — CID 110272675

IUPAC3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate
SMILESCOC(=O)c1ccc[n+]2c([O-])c(Cc3ccccc3)c(=O)n(-c3ccc(C)cc3)c12
InChIInChI=1S/C24H20N2O4/c1-16-10-12-18(13-11-16)26-21-19(24(29)30-2)9-6-14-25(21)22(27)20(23(26)28)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3
InChIKeyKXLSQEGOTFWMTR-UHFFFAOYSA-N
MW400.43 g/mol
LogP2.34
Rot. Bonds4

About 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate

3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate (PubChem CID 110272675) has the molecular formula C24H20N2O4 and a molecular weight of 400.43 g/mol. Its IUPAC name is 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate.

Molecular Properties

Compound Name3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate
PubChem CID110272675
Molecular FormulaC24H20N2O4
Molecular Weight400.43 g/mol
Exact Mass400.14
IUPAC Name3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate
SMILESCOC(=O)c1ccc[n+]2c([O-])c(Cc3ccccc3)c(=O)n(-c3ccc(C)cc3)c12
InChIInChI=1S/C24H20N2O4/c1-16-10-12-18(13-11-16)26-21-19(24(29)30-2)9-6-14-25(21)22(27)20(23(26)28)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3
InChIKeyKXLSQEGOTFWMTR-UHFFFAOYSA-N
XLogP2.34
TPSA75.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-methyl 2-O-[4-[(4-methylphenyl)methyl]phenyl] benzene-1,2-dicarboxylate
CID 22898103
2-[5-benzyl-4-hydroxy-1-(4-methylphenyl)-6-oxopyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 135438995
methyl 2-[1-[(4-methylphenyl)methyl]-2,4-dioxoquinazolin-3-yl]benzoate
CID 95917068
3,6-dibenzyl-1,4-bis(4-methylphenyl)pyrrolo[3,2-b]pyrrole-2,5-dione
CID 15309240
ethane;methyl 5-benzyl-3-methylimidazo[1,5-a]pyridine-6-carboxylate
CID 123618155
dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102138310
4-benzyl-5-methyl-2-(4-methylphenyl)-1H-pyrazol-3-one
CID 69343421
methyl 2-[4-imino-3-(4-methylphenyl)-2-oxo-5-sulfanylideneimidazolidin-1-yl]benzoate
CID 11428152
methyl 1-benzyl-4-(4-methylphenyl)-2-oxopyridine-3-carboxylate
CID 57399106
methyl 3-benzyl-2-hydroxy-5-methylbenzoate
CID 11858624
dimethyl 5-heptyl-1-(4-methylphenyl)-4-phenylpyrrole-2,3-dicarboxylate
CID 102104209
methyl 2-[[2-[6-(4-methylphenyl)-2-methylsulfanyl-5,7-dioxo-[1,3]thiazolo[4,5-d]pyrimidin-4-yl]acetyl]amino]benzoate
CID 53128615

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate?
The IUPAC name of 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate (CID 110272675) is 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate.
What is the SMILES notation for 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate?
The canonical SMILES for 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate is COC(=O)c1ccc[n+]2c([O-])c(Cc3ccccc3)c(=O)n(-c3ccc(C)cc3)c12.
What is the InChIKey of 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate?
The InChIKey is KXLSQEGOTFWMTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O4/c1-16-10-12-18(13-11-16)26-21-19(24(29)30-2)9-6-14-25(21)22(27)20(23(26)28)15-17-7-4-3-5-8-17/h3-14H,15H2,1-2H3.
What are the key properties of 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate?
3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate has a molecular weight of 400.43 g/mol, XLogP of 2.34, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-9-methoxycarbonyl-1-(4-methylphenyl)-2-oxopyrido[1,2-a]pyrimidin-5-ium-4-olate is sourced from PubChem (CID 110272675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).