ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate

C13H16N2O3 — CID 5385009

IUPACethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(C)n2c1nccc2=O
InChIInChI=1S/C13H16N2O3/c1-3-18-12(17)8-10-5-4-9(2)15-11(16)6-7-14-13(10)15/h6-9H,3-5H2,1-2H3/b10-8+
InChIKeyAAVDQVSOXCAQHV-CSKARUKUSA-N
MW248.28 g/mol
LogP1.54
Rot. Bonds2

About ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate

ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate (PubChem CID 5385009) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate.

Molecular Properties

Compound Nameethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate
PubChem CID5385009
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Nameethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate
SMILESCCOC(=O)/C=C1\CCC(C)n2c1nccc2=O
InChIInChI=1S/C13H16N2O3/c1-3-18-12(17)8-10-5-4-9(2)15-11(16)6-7-14-13(10)15/h6-9H,3-5H2,1-2H3/b10-8+
InChIKeyAAVDQVSOXCAQHV-CSKARUKUSA-N
XLogP1.54
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate?
The IUPAC name of ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate (CID 5385009) is ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate.
What is the SMILES notation for ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate?
The canonical SMILES for ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate is CCOC(=O)/C=C1\CCC(C)n2c1nccc2=O.
What is the InChIKey of ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate?
The InChIKey is AAVDQVSOXCAQHV-CSKARUKUSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-3-18-12(17)8-10-5-4-9(2)15-11(16)6-7-14-13(10)15/h6-9H,3-5H2,1-2H3/b10-8+.
What are the key properties of ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate?
ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate has a molecular weight of 248.28 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E)-2-(6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetate is sourced from PubChem (CID 5385009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).