3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

C19H18N3O2+ — CID 134278238

IUPAC3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCCc1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1
InChIInChI=1S/C19H17N3O2/c1-2-14-7-5-8-15(13-14)17-18(23)21-11-4-3-9-16(21)22(19(17)24)12-6-10-20/h3-5,7-9,11,13H,2,6,12H2,1H3/p+1
InChIKeyDAIJRWHMQSKIIL-UHFFFAOYSA-O
MW320.37 g/mol
LogP2.44
Rot. Bonds4

About 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile

3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (PubChem CID 134278238) has the molecular formula C19H18N3O2+ and a molecular weight of 320.37 g/mol. Its IUPAC name is 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
PubChem CID134278238
Molecular FormulaC19H18N3O2+
Molecular Weight320.37 g/mol
Exact Mass320.14
IUPAC Name3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile
SMILESCCc1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1
InChIInChI=1S/C19H17N3O2/c1-2-14-7-5-8-15(13-14)17-18(23)21-11-4-3-9-16(21)22(19(17)24)12-6-10-20/h3-5,7-9,11,13H,2,6,12H2,1H3/p+1
InChIKeyDAIJRWHMQSKIIL-UHFFFAOYSA-O
XLogP2.44
TPSA69.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The IUPAC name of 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile (CID 134278238) is 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile.
What is the SMILES notation for 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The canonical SMILES for 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is CCc1cccc(-c2c(O)[n+](CCC#N)c3ccccn3c2=O)c1.
What is the InChIKey of 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
The InChIKey is DAIJRWHMQSKIIL-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H17N3O2/c1-2-14-7-5-8-15(13-14)17-18(23)21-11-4-3-9-16(21)22(19(17)24)12-6-10-20/h3-5,7-9,11,13H,2,6,12H2,1H3/p+1.
What are the key properties of 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile?
3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile has a molecular weight of 320.37 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-ethylphenyl)-2-hydroxy-4-oxopyrido[1,2-a]pyrimidin-1-ium-1-yl]propanenitrile is sourced from PubChem (CID 134278238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).