ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate

C12H15N3O4 — CID 135580884

IUPACethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\O
InChIInChI=1S/C12H15N3O4/c1-3-19-12(17)8-6-13-10-9(14-18)5-4-7(2)15(10)11(8)16/h6-7,18H,3-5H2,1-2H3/b14-9+
InChIKeyVWYJPUYRCOGBKZ-NTEUORMPSA-N
MW265.27 g/mol
LogP0.95
Rot. Bonds2

About ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate

ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 135580884) has the molecular formula C12H15N3O4 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID135580884
Molecular FormulaC12H15N3O4
Molecular Weight265.27 g/mol
Exact Mass265.11
IUPAC Nameethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\O
InChIInChI=1S/C12H15N3O4/c1-3-19-12(17)8-6-13-10-9(14-18)5-4-7(2)15(10)11(8)16/h6-7,18H,3-5H2,1-2H3/b14-9+
InChIKeyVWYJPUYRCOGBKZ-NTEUORMPSA-N
XLogP0.95
TPSA93.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 135580884) is ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\O.
What is the InChIKey of ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is VWYJPUYRCOGBKZ-NTEUORMPSA-N. The full InChI is InChI=1S/C12H15N3O4/c1-3-19-12(17)8-6-13-10-9(14-18)5-4-7(2)15(10)11(8)16/h6-7,18H,3-5H2,1-2H3/b14-9+.
What are the key properties of ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 265.27 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9E)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 135580884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).