3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one

C16H19N2O2+ — CID 2786378

IUPAC3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCCc1c(O)[n+]2c(n(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C16H18N2O2/c1-2-13-15(19)17-11-7-6-10-14(17)18(16(13)20)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1
InChIKeyAFLOYKDSCQRVNL-UHFFFAOYSA-O
MW271.34 g/mol
LogP1.73
Rot. Bonds2

About 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one

3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one (PubChem CID 2786378) has the molecular formula C16H19N2O2+ and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one.

Molecular Properties

Compound Name3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one
PubChem CID2786378
Molecular FormulaC16H19N2O2+
Molecular Weight271.34 g/mol
Exact Mass271.14
IUPAC Name3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one
SMILESCCc1c(O)[n+]2c(n(-c3ccccc3)c1=O)CCCC2
InChIInChI=1S/C16H18N2O2/c1-2-13-15(19)17-11-7-6-10-14(17)18(16(13)20)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1
InChIKeyAFLOYKDSCQRVNL-UHFFFAOYSA-O
XLogP1.73
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 51.73
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

4-hydroxy-3-methyl-1-phenyl-7,8,9,10-tetrahydro-6H-pyrimido[1,2-a]azepin-5-ium-2-one
CID 134875827
5-ethyl-6-hydroxy-1,2,3-triphenylpyrimidin-1-ium-4-one
CID 1037172
3-ethyl-4-hydroxy-1-phenylquinolin-2-one
CID 54677985
3-ethyl-4-hydroxy-1,6-diphenylpyridin-2-one
CID 54705803
2-benzyl-1-hydroxy-4-phenyl-5,6-dihydropyrimido[1,2-a]quinolin-11-ium-3-one
CID 110272969
5-ethyl-4-hydroxy-1,3,6-triphenylpyridin-2-one
CID 54686582
4-phenyl-1-propanoyl-1,2,4-triazolidine-3,5-dione
CID 101118935
4-ethyl-2-phenylpyrimido[1,6-a]quinoline-1,3-dione
CID 2784876
N-(4-ethylphenyl)-2,4-dioxo-3-phenyl-1H-pyrimidine-5-carboxamide
CID 3473028
2-butan-2-ylsulfanyl-5-ethyl-6-hydroxy-3-phenylpyrimidin-4-one
CID 135458838
3-acetyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-one
CID 110273810
3-ethyl-4-(methylamino)-1-phenylquinolin-2-one
CID 123908561

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one?
The IUPAC name of 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one (CID 2786378) is 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one.
What is the SMILES notation for 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one?
The canonical SMILES for 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one is CCc1c(O)[n+]2c(n(-c3ccccc3)c1=O)CCCC2.
What is the InChIKey of 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one?
The InChIKey is AFLOYKDSCQRVNL-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H18N2O2/c1-2-13-15(19)17-11-7-6-10-14(17)18(16(13)20)12-8-4-3-5-9-12/h3-5,8-9H,2,6-7,10-11H2,1H3/p+1.
What are the key properties of 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one?
3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one has a molecular weight of 271.34 g/mol, XLogP of 1.73, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-hydroxy-1-phenyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-5-ium-2-one is sourced from PubChem (CID 2786378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).