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

C14H16N2O5 — CID 12559583

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

(2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid (PubChem CID 12559583) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid.

Molecular Properties

• Compound Name: (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
• PubChem CID: 12559583
• Molecular Formula: C14H16N2O5
• Molecular Weight: 292.29 g/mol
• Exact Mass: 292.11
• IUPAC Name: (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid
• SMILES: CCOC(=O)c1cnc2n(c1=O)C(C)CC/C2=C\C(=O)O
• InChI: 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)/b9-6+
• InChIKey: XDMDTULSVFAKGS-RMKNXTFCSA-N
• XLogP: 1.24
• TPSA: 98.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	292.29
LogP ≤ 5	1.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?

The IUPAC name of (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid (CID 12559583) is (2E)-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 (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?

The canonical SMILES for (2E)-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)CC/C2=C\C(=O)O.

What is the InChIKey of (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?

The InChIKey is XDMDTULSVFAKGS-RMKNXTFCSA-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)/b9-6+.

What are the key properties of (2E)-2-(3-ethoxycarbonyl-6-methyl-4-oxo-7,8-dihydro-6H-pyrido[1,2-a]pyrimidin-9-ylidene)acetic acid?

(2E)-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 (2E)-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 12559583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).