(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

C12H16ClN3O — CID 134875572

IUPAC(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC/C(=C(\Cl)N(C)C)c2nccc(=O)n21
InChIInChI=1S/C12H16ClN3O/c1-8-4-5-9(11(13)15(2)3)12-14-7-6-10(17)16(8)12/h6-8H,4-5H2,1-3H3/b11-9-
InChIKeyUNDUGQAMJLIYIT-LUAWRHEFSA-N
MW253.73 g/mol
LogP2.07
Rot. Bonds1

About (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one

(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (PubChem CID 134875572) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
PubChem CID134875572
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
SMILESCC1CC/C(=C(\Cl)N(C)C)c2nccc(=O)n21
InChIInChI=1S/C12H16ClN3O/c1-8-4-5-9(11(13)15(2)3)12-14-7-6-10(17)16(8)12/h6-8H,4-5H2,1-3H3/b11-9-
InChIKeyUNDUGQAMJLIYIT-LUAWRHEFSA-N
XLogP2.07
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6,7,8,9-Tetrahydro-6-methyl-4H-pyrido(1,2-a)pyrimidin-4-one
CID 208417
(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carbonitrile
CID 134875553
(9Z)-9-[dimethylamino(methylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 134875655
dimethyl-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium chloride
CID 54446951
dimethyl-[(E)-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride
CID 88749457
9-(hydroxymethylidene)-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 137232310
dimethyl-[(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)methyl]azanium dichloride
CID 140335295
1,6-Dimethyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-1-ium-4-one
CID 214564
(6S)-6-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
CID 12823305
(R)-6-Methyl-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 12823306
9-(dimethylaminomethylidene)-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 54446952
(9E)-9-(dimethylaminomethylidene)-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one
CID 88749458

Frequently Asked Questions

What is the IUPAC name of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one (CID 134875572) is (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is CC1CC/C(=C(\Cl)N(C)C)c2nccc(=O)n21.
What is the InChIKey of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is UNDUGQAMJLIYIT-LUAWRHEFSA-N. The full InChI is InChI=1S/C12H16ClN3O/c1-8-4-5-9(11(13)15(2)3)12-14-7-6-10(17)16(8)12/h6-8H,4-5H2,1-3H3/b11-9-.
What are the key properties of (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one?
(9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 253.73 g/mol, XLogP of 2.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-[chloro(dimethylamino)methylidene]-6-methyl-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 134875572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).