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

C12H18Cl2N3O- — CID 88749457

IUPACdimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride
SMILESCC1CC/C(=C\[NH+](C)C)c2nccc(=O)n21.[Cl-].[Cl-]
InChIInChI=1S/C12H17N3O.2ClH/c1-9-4-5-10(8-14(2)3)12-13-7-6-11(16)15(9)12;;/h6-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;
InChIKeyKKUPQTFNVOJITM-PIHABLKOSA-M
MW291.20 g/mol
LogP-5.91
Rot. Bonds1

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

dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride (PubChem CID 88749457) has the molecular formula C12H18Cl2N3O- and a molecular weight of 291.20 g/mol. Its IUPAC name is dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride.

Molecular Properties

Compound Namedimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride
PubChem CID88749457
Molecular FormulaC12H18Cl2N3O-
Molecular Weight291.20 g/mol
Exact Mass290.08
IUPAC Namedimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride
SMILESCC1CC/C(=C\[NH+](C)C)c2nccc(=O)n21.[Cl-].[Cl-]
InChIInChI=1S/C12H17N3O.2ClH/c1-9-4-5-10(8-14(2)3)12-13-7-6-11(16)15(9)12;;/h6-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;
InChIKeyKKUPQTFNVOJITM-PIHABLKOSA-M
XLogP-5.91
TPSA39.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.20
LogP ≤ 5-5.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride?
The IUPAC name of dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride (CID 88749457) is dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride.
What is the SMILES notation for dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride?
The canonical SMILES for dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride is CC1CC/C(=C\[NH+](C)C)c2nccc(=O)n21.[Cl-].[Cl-].
What is the InChIKey of dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride?
The InChIKey is KKUPQTFNVOJITM-PIHABLKOSA-M. The full InChI is InChI=1S/C12H17N3O.2ClH/c1-9-4-5-10(8-14(2)3)12-13-7-6-11(16)15(9)12;;/h6-9H,4-5H2,1-3H3;2*1H/p-1/b10-8+;;.
What are the key properties of dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride?
dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride has a molecular weight of 291.20 g/mol, XLogP of -5.91, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride is sourced from PubChem (CID 88749457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).