(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile

C13H15ClN4O — CID 134875553

About (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile

(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile (PubChem CID 134875553) has the molecular formula C13H15ClN4O and a molecular weight of 278.74 g/mol. Its IUPAC name is (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
• PubChem CID: 134875553
• Molecular Formula: C13H15ClN4O
• Molecular Weight: 278.74 g/mol
• Exact Mass: 278.09
• IUPAC Name: (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
• SMILES: CC1CC/C(=C(\Cl)N(C)C)c2ncc(C#N)c(=O)n21
• InChI: InChI=1S/C13H15ClN4O/c1-8-4-5-10(11(14)17(2)3)12-16-7-9(6-15)13(19)18(8)12/h7-8H,4-5H2,1-3H3/b11-10-
• InChIKey: POOXHTPDPSTJCS-KHPPLWFESA-N
• XLogP: 1.94
• TPSA: 61.92 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	278.74
LogP ≤ 5	1.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?

The IUPAC name of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile (CID 134875553) is (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile.

What is the SMILES notation for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?

The canonical SMILES for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile is CC1CC/C(=C(\Cl)N(C)C)c2ncc(C#N)c(=O)n21.

What is the InChIKey of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?

The InChIKey is POOXHTPDPSTJCS-KHPPLWFESA-N. The full InChI is InChI=1S/C13H15ClN4O/c1-8-4-5-10(11(14)17(2)3)12-16-7-9(6-15)13(19)18(8)12/h7-8H,4-5H2,1-3H3/b11-10-.

What are the key properties of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile?

(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile has a molecular weight of 278.74 g/mol, XLogP of 1.94, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 134875553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).