2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid

C14H16N2O5 — CID 85441304

IUPAC2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyXDMDTULSVFAKGS-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.24
Rot. Bonds3

About 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid

2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid (PubChem CID 85441304) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid.

Molecular Properties

Compound Name2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
PubChem CID85441304
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
SMILESCCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CC(=O)O
InChIInChI=1S/C14H16N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h6-8H,3-5H2,1-2H3,(H,17,18)
InChIKeyXDMDTULSVFAKGS-UHFFFAOYSA-N
XLogP1.24
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid with MolForge

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Related Compounds

ethyl (9Z)-9-hydroxyimino-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 136813205
ethyl 6-methyl-9-[(N-methylsulfanylanilino)methylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 150644953
ethyl 6-methyl-4-oxo-9-(1-sulfanylethylidene)-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 154247854
ethyl (9E)-9-[(E)-(3-hydroxyphenyl)methylidenehydrazinylidene]-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 15048383
ethyl (9E)-6-methyl-9-[(E)-(3-nitrophenyl)methylidenehydrazinylidene]-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 15048379
ethyl (9Z)-9-(2-ethoxy-1-hydroxy-2-oxoethylidene)-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidine-3-carboxylate
CID 177476049
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 1-(2-methoxyphenyl)-6-oxo-2-phenylpyrimidine-5-carboxylate
CID 118006121
ethyl (9R)-6,6,9-trimethyl-1-oxo-7,8,9,10-tetrahydro-5H-pyrimido[1,2-a]quinazoline-2-carboxylate
CID 137278660
ethyl 4-cyclopropyl-2-methylpyrimidine-5-carboxylate
CID 22831806
ethyl 2-methyl-6-oxo-1-prop-2-enylpyrimidine-5-carboxylate
CID 18172499

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?
The IUPAC name of 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid (CID 85441304) is 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid.
What is the SMILES notation for 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?
The canonical SMILES for 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid is CCOC(=O)c1cnc2n(c1=O)C(C)CCC2=CC(=O)O.
What is the InChIKey of 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?
The InChIKey is XDMDTULSVFAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-3-21-14(20)10-7-15-12-9(6-11(17)18)5-4-8(2)16(12)13(10)19/h6-8H,3-5H2,1-2H3,(H,17,18).
What are the key properties of 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?
2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid has a molecular weight of 292.29 g/mol, XLogP of 1.24, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid is sourced from PubChem (CID 85441304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).