2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride

C11H19Cl2N3O — CID 164512389

IUPAC2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride
SMILESCc1[nH+]c2n(c(=O)c1CC[NH3+])CCCC2.[Cl-].[Cl-]
InChIInChI=1S/C11H17N3O.2ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;;/h2-7,12H2,1H3;2*1H
InChIKeyZOOHUVPZIRFOEM-UHFFFAOYSA-N
MW280.20 g/mol
LogP-6.90
Rot. Bonds2

About 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride

2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride (PubChem CID 164512389) has the molecular formula C11H19Cl2N3O and a molecular weight of 280.20 g/mol. Its IUPAC name is 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride.

Molecular Properties

Compound Name2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride
PubChem CID164512389
Molecular FormulaC11H19Cl2N3O
Molecular Weight280.20 g/mol
Exact Mass279.09
IUPAC Name2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride
SMILESCc1[nH+]c2n(c(=O)c1CC[NH3+])CCCC2.[Cl-].[Cl-]
InChIInChI=1S/C11H17N3O.2ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;;/h2-7,12H2,1H3;2*1H
InChIKeyZOOHUVPZIRFOEM-UHFFFAOYSA-N
XLogP-6.90
TPSA63.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.20
LogP ≤ 5-6.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride?
The IUPAC name of 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride (CID 164512389) is 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride.
What is the SMILES notation for 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride?
The canonical SMILES for 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride is Cc1[nH+]c2n(c(=O)c1CC[NH3+])CCCC2.[Cl-].[Cl-].
What is the InChIKey of 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride?
The InChIKey is ZOOHUVPZIRFOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O.2ClH/c1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8;;/h2-7,12H2,1H3;2*1H.
What are the key properties of 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride?
2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride has a molecular weight of 280.20 g/mol, XLogP of -6.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-3-yl)ethylazanium dichloride is sourced from PubChem (CID 164512389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).