methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate

C18H20N3O6+ — CID 73451334

About methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate

methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate (PubChem CID 73451334) has the molecular formula C18H20N3O6+ and a molecular weight of 374.37 g/mol. Its IUPAC name is methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate
• PubChem CID: 73451334
• Molecular Formula: C18H20N3O6+
• Molecular Weight: 374.37 g/mol
• Exact Mass: 374.13
• IUPAC Name: methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate
• SMILES: CCOC1=C(C)C=NC2=[N+](C)C(=O)N(Cc3ccc(C(=O)OC)o3)C(=O)C12
• InChI: InChI=1S/C18H20N3O6/c1-5-26-14-10(2)8-19-15-13(14)16(22)21(18(24)20(15)3)9-11-6-7-12(27-11)17(23)25-4/h6-8,13H,5,9H2,1-4H3/q+1
• InChIKey: RAIITMMFBLMKKC-UHFFFAOYSA-N
• XLogP: 1.58
• TPSA: 101.42 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.37
LogP ≤ 5	1.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate?

The IUPAC name of methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate (CID 73451334) is methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate.

What is the SMILES notation for methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate?

The canonical SMILES for methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate is CCOC1=C(C)C=NC2=[N+](C)C(=O)N(Cc3ccc(C(=O)OC)o3)C(=O)C12.

What is the InChIKey of methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate?

The InChIKey is RAIITMMFBLMKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N3O6/c1-5-26-14-10(2)8-19-15-13(14)16(22)21(18(24)20(15)3)9-11-6-7-12(27-11)17(23)25-4/h6-8,13H,5,9H2,1-4H3/q+1.

What are the key properties of methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate?

methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate has a molecular weight of 374.37 g/mol, XLogP of 1.58, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[(5-ethoxy-1,6-dimethyl-2,4-dioxo-4aH-pyrido[2,3-d]pyrimidin-1-ium-3-yl)methyl]furan-2-carboxylate is sourced from PubChem (CID 73451334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).