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

C13H17Cl2N4O- — CID 88749506

IUPAC[(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
SMILESCC1CC/C(=C\[NH+](C)C)c2ncc(C#N)c(=O)n21.[Cl-].[Cl-]
InChIInChI=1S/C13H16N4O.2ClH/c1-9-4-5-10(8-16(2)3)12-15-7-11(6-14)13(18)17(9)12;;/h7-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;
InChIKeyVOKRMBYZQFYEMJ-PIHABLKOSA-M
MW316.21 g/mol
LogP-6.04
Rot. Bonds1

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

[(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride (PubChem CID 88749506) has the molecular formula C13H17Cl2N4O- and a molecular weight of 316.21 g/mol. Its IUPAC name is [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride.

Molecular Properties

Compound Name[(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
PubChem CID88749506
Molecular FormulaC13H17Cl2N4O-
Molecular Weight316.21 g/mol
Exact Mass315.08
IUPAC Name[(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride
SMILESCC1CC/C(=C\[NH+](C)C)c2ncc(C#N)c(=O)n21.[Cl-].[Cl-]
InChIInChI=1S/C13H16N4O.2ClH/c1-9-4-5-10(8-16(2)3)12-15-7-11(6-14)13(18)17(9)12;;/h7-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;
InChIKeyVOKRMBYZQFYEMJ-PIHABLKOSA-M
XLogP-6.04
TPSA63.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 5-6.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The IUPAC name of [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride (CID 88749506) is [(E)-(3-cyano-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-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The canonical SMILES for [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride is CC1CC/C(=C\[NH+](C)C)c2ncc(C#N)c(=O)n21.[Cl-].[Cl-].
What is the InChIKey of [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
The InChIKey is VOKRMBYZQFYEMJ-PIHABLKOSA-M. The full InChI is InChI=1S/C13H16N4O.2ClH/c1-9-4-5-10(8-16(2)3)12-15-7-11(6-14)13(18)17(9)12;;/h7-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;.
What are the key properties of [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride?
[(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride has a molecular weight of 316.21 g/mol, XLogP of -6.04, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-(3-cyano-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]-dimethylazanium dichloride is sourced from PubChem (CID 88749506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).