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

C15H18N2O5 — CID 5385044

IUPACethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)/C=C1\CCCn2c1ncc(C(=O)OCC)c2=O
InChIInChI=1S/C15H18N2O5/c1-3-21-12(18)8-10-6-5-7-17-13(10)16-9-11(14(17)19)15(20)22-4-2/h8-9H,3-7H2,1-2H3/b10-8+
InChIKeyBAESFPJDLRNSHO-CSKARUKUSA-N
MW306.32 g/mol
LogP1.16
Rot. Bonds4

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

ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 5385044) has the molecular formula C15H18N2O5 and a molecular weight of 306.32 g/mol. Its IUPAC name is ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID5385044
Molecular FormulaC15H18N2O5
Molecular Weight306.32 g/mol
Exact Mass306.12
IUPAC Nameethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)/C=C1\CCCn2c1ncc(C(=O)OCC)c2=O
InChIInChI=1S/C15H18N2O5/c1-3-21-12(18)8-10-6-5-7-17-13(10)16-9-11(14(17)19)15(20)22-4-2/h8-9H,3-7H2,1-2H3/b10-8+
InChIKeyBAESFPJDLRNSHO-CSKARUKUSA-N
XLogP1.16
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 5385044) is ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)/C=C1\CCCn2c1ncc(C(=O)OCC)c2=O.
What is the InChIKey of ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is BAESFPJDLRNSHO-CSKARUKUSA-N. The full InChI is InChI=1S/C15H18N2O5/c1-3-21-12(18)8-10-6-5-7-17-13(10)16-9-11(14(17)19)15(20)22-4-2/h8-9H,3-7H2,1-2H3/b10-8+.
What are the key properties of ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 306.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9E)-9-(2-ethoxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 5385044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).