(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

C17H18N4O3 — CID 12823369

IUPAC(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O
InChIInChI=1S/C17H18N4O3/c1-10-5-3-4-6-13(10)19-20-14-8-7-11(2)21-15(14)18-9-12(16(21)22)17(23)24/h3-6,9,11,19H,7-8H2,1-2H3,(H,23,24)/b20-14+
InChIKeyXPILBRCHOIPYSA-XSFVSMFZSA-N
MW326.36 g/mol
LogP2.42
Rot. Bonds3

About (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid

(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (PubChem CID 12823369) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
PubChem CID12823369
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid
SMILESCc1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O
InChIInChI=1S/C17H18N4O3/c1-10-5-3-4-6-13(10)19-20-14-8-7-11(2)21-15(14)18-9-12(16(21)22)17(23)24/h3-6,9,11,19H,7-8H2,1-2H3,(H,23,24)/b20-14+
InChIKeyXPILBRCHOIPYSA-XSFVSMFZSA-N
XLogP2.42
TPSA96.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The IUPAC name of (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid (CID 12823369) is (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid is Cc1ccccc1N/N=C1\CCC(C)n2c1ncc(C(=O)O)c2=O.
What is the InChIKey of (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
The InChIKey is XPILBRCHOIPYSA-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-10-5-3-4-6-13(10)19-20-14-8-7-11(2)21-15(14)18-9-12(16(21)22)17(23)24/h3-6,9,11,19H,7-8H2,1-2H3,(H,23,24)/b20-14+.
What are the key properties of (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid?
(9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid has a molecular weight of 326.36 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-6-methyl-9-[(2-methylphenyl)hydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 12823369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).