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

C15H18N2O6 — CID 177476049

IUPACethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)/C(O)=C1\CCCn2c1ncc(C(=O)OCC)c2=O
InChIInChI=1S/C15H18N2O6/c1-3-22-14(20)10-8-16-12-9(11(18)15(21)23-4-2)6-5-7-17(12)13(10)19/h8,18H,3-7H2,1-2H3/b11-9-
InChIKeyQKHQQFDJIAZQNW-LUAWRHEFSA-N
MW322.32 g/mol
LogP1.05
Rot. Bonds4

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

ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (PubChem CID 177476049) has the molecular formula C15H18N2O6 and a molecular weight of 322.32 g/mol. Its IUPAC name is ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
PubChem CID177476049
Molecular FormulaC15H18N2O6
Molecular Weight322.32 g/mol
Exact Mass322.12
IUPAC Nameethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)/C(O)=C1\CCCn2c1ncc(C(=O)OCC)c2=O
InChIInChI=1S/C15H18N2O6/c1-3-22-14(20)10-8-16-12-9(11(18)15(21)23-4-2)6-5-7-17(12)13(10)19/h8,18H,3-7H2,1-2H3/b11-9-
InChIKeyQKHQQFDJIAZQNW-LUAWRHEFSA-N
XLogP1.05
TPSA107.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrimidine-3-carboxylate
CID 12778914
ethyl 4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidine-3-carboxylate
CID 591709
ethyl (2E)-2-hydroxy-2-(2-oxocyclohexylidene)acetate
CID 71775973
2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
CID 85441304
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 154247854
ethyl 1-(2-methylphenyl)-5-oxo-2,3-dihydroimidazo[1,2-a]pyrimidine-6-carboxylate
CID 139230217
ethyl (9Z)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 136813205
2-ethoxycarbonyl-1-oxo-5H-pyrimido[2,1-c][1,4]benzoxazine-8-carboxylic acid
CID 12784567
ethyl 2-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4737233
ethyl 3-(2,2,2-trichloroacetyl)-6,7-dihydro-5H-pyrrolizine-1-carboxylate
CID 121390092
ethyl 2-amino-5-(2-oxopiperidin-1-yl)pyridine-3-carboxylate
CID 53419442
3-ethoxycarbonyl-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carboxylic acid
CID 67540522

Frequently Asked Questions

What is the IUPAC name of ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate (CID 177476049) is ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)/C(O)=C1\CCCn2c1ncc(C(=O)OCC)c2=O.
What is the InChIKey of ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is QKHQQFDJIAZQNW-LUAWRHEFSA-N. The full InChI is InChI=1S/C15H18N2O6/c1-3-22-14(20)10-8-16-12-9(11(18)15(21)23-4-2)6-5-7-17(12)13(10)19/h8,18H,3-7H2,1-2H3/b11-9-.
What are the key properties of ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate?
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 177476049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).