ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

C24H33N3O4 — CID 143517333

About ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione

ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (PubChem CID 143517333) has the molecular formula C24H33N3O4 and a molecular weight of 427.55 g/mol. Its IUPAC name is ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

Molecular Properties

• Compound Name: ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• PubChem CID: 143517333
• Molecular Formula: C24H33N3O4
• Molecular Weight: 427.55 g/mol
• Exact Mass: 427.25
• IUPAC Name: ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione
• SMILES: CC.CC1(CCCc2cc(=O)oc3nc(ON=C4CCC5(CC4)CC5)[nH]c(=O)c23)CC1
• InChI: InChI=1S/C22H27N3O4.C2H6/c1-21(9-10-21)6-2-3-14-13-16(26)28-19-17(14)18(27)23-20(24-19)29-25-15-4-7-22(8-5-15)11-12-22;1-2/h13H,2-12H2,1H3,(H,23,24,27);1-2H3
• InChIKey: HKMHAWVMWDYCQA-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 97.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.55
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The IUPAC name of ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione (CID 143517333) is ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione.

What is the SMILES notation for ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The canonical SMILES for ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is CC.CC1(CCCc2cc(=O)oc3nc(ON=C4CCC5(CC4)CC5)[nH]c(=O)c23)CC1.

What is the InChIKey of ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

The InChIKey is HKMHAWVMWDYCQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4.C2H6/c1-21(9-10-21)6-2-3-14-13-16(26)28-19-17(14)18(27)23-20(24-19)29-25-15-4-7-22(8-5-15)11-12-22;1-2/h13H,2-12H2,1H3,(H,23,24,27);1-2H3.

What are the key properties of ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione?

ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione has a molecular weight of 427.55 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;5-[3-(1-methylcyclopropyl)propyl]-2-(spiro[2.5]octan-6-ylideneamino)oxy-3H-pyrano[2,3-d]pyrimidine-4,7-dione is sourced from PubChem (CID 143517333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).