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

C19H19N5O5 — CID 15048379

IUPACethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O5/c1-3-29-19(26)15-11-20-17-16(8-7-12(2)23(17)18(15)25)22-21-10-13-5-4-6-14(9-13)24(27)28/h4-6,9-12H,3,7-8H2,1-2H3/b21-10+,22-16+
InChIKeyATMYWKLKXHFGNL-RQALOGEDSA-N
MW397.39 g/mol
LogP2.51
Rot. Bonds5

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

ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 15048379) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID15048379
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Nameethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\N=C\c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O5/c1-3-29-19(26)15-11-20-17-16(8-7-12(2)23(17)18(15)25)22-21-10-13-5-4-6-14(9-13)24(27)28/h4-6,9-12H,3,7-8H2,1-2H3/b21-10+,22-16+
InChIKeyATMYWKLKXHFGNL-RQALOGEDSA-N
XLogP2.51
TPSA129.05 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 15048379) is ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=N\N=C\c1cccc([N+](=O)[O-])c1.
What is the InChIKey of ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is ATMYWKLKXHFGNL-RQALOGEDSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-3-29-19(26)15-11-20-17-16(8-7-12(2)23(17)18(15)25)22-21-10-13-5-4-6-14(9-13)24(27)28/h4-6,9-12H,3,7-8H2,1-2H3/b21-10+,22-16+.
What are the key properties of ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 397.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 15048379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).