5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C32H32N6O8+2 — CID 123804461

About 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione

5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 123804461) has the molecular formula C32H32N6O8+2 and a molecular weight of 628.64 g/mol. Its IUPAC name is 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 123804461
• Molecular Formula: C32H32N6O8+2
• Molecular Weight: 628.64 g/mol
• Exact Mass: 628.23
• IUPAC Name: 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CCc1cc(=O)oc2nc(OCc3cc[n+](C)cc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3cc[n+](C)cc3)[nH]c(=O)c12
• InChI: InChI=1S/2C16H15N3O4/c2*1-3-11-8-12(20)23-15-13(11)14(21)17-16(18-15)22-9-10-4-6-19(2)7-5-10/h2*4-8H,3,9H2,1-2H3/p+2
• InChIKey: HOHSOYUBBMJPAZ-UHFFFAOYSA-P
• XLogP: 1.68
• TPSA: 178.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.64
LogP ≤ 5	1.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 123804461) is 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CCc1cc(=O)oc2nc(OCc3cc[n+](C)cc3)[nH]c(=O)c12.CCc1cc(=O)oc2nc(OCc3cc[n+](C)cc3)[nH]c(=O)c12.

What is the InChIKey of 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is HOHSOYUBBMJPAZ-UHFFFAOYSA-P. The full InChI is InChI=1S/2C16H15N3O4/c2*1-3-11-8-12(20)23-15-13(11)14(21)17-16(18-15)22-9-10-4-6-19(2)7-5-10/h2*4-8H,3,9H2,1-2H3/p+2.

What are the key properties of 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 628.64 g/mol, XLogP of 1.68, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-2-[(1-methylpyridin-1-ium-4-yl)methoxy]-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 123804461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).