[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride

C15H22Cl2N3O3- — CID 20548222

IUPAC[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C\[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H21N3O3.2ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;;/h8-10H,5-7H2,1-4H3;2*1H/p-1/b11-9+;;
InChIKeyBWBMCUDJZGAABI-OTBYXNOXSA-M
MW363.27 g/mol
LogP-5.73
Rot. Bonds3

About [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride

[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride (PubChem CID 20548222) has the molecular formula C15H22Cl2N3O3- and a molecular weight of 363.27 g/mol. Its IUPAC name is [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
PubChem CID20548222
Molecular FormulaC15H22Cl2N3O3-
Molecular Weight363.27 g/mol
Exact Mass362.10
IUPAC Name[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C\[NH+](C)C.[Cl-].[Cl-]
InChIInChI=1S/C15H21N3O3.2ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;;/h8-10H,5-7H2,1-4H3;2*1H/p-1/b11-9+;;
InChIKeyBWBMCUDJZGAABI-OTBYXNOXSA-M
XLogP-5.73
TPSA65.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.27
LogP ≤ 5-5.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The IUPAC name of [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride (CID 20548222) is [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride.
What is the SMILES notation for [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The canonical SMILES for [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride is CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C\[NH+](C)C.[Cl-].[Cl-].
What is the InChIKey of [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The InChIKey is BWBMCUDJZGAABI-OTBYXNOXSA-M. The full InChI is InChI=1S/C15H21N3O3.2ClH/c1-5-21-15(20)12-8-16-13-11(9-17(3)4)7-6-10(2)18(13)14(12)19;;/h8-10H,5-7H2,1-4H3;2*1H/p-1/b11-9+;;.
What are the key properties of [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
[(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride has a molecular weight of 363.27 g/mol, XLogP of -5.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride is sourced from PubChem (CID 20548222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).