3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one

C28H37N3O3 — CID 123700387

About 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one

3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (PubChem CID 123700387) has the molecular formula C28H37N3O3 and a molecular weight of 463.62 g/mol. Its IUPAC name is 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
• PubChem CID: 123700387
• Molecular Formula: C28H37N3O3
• Molecular Weight: 463.62 g/mol
• Exact Mass: 463.28
• IUPAC Name: 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
• SMILES: C=C(CC)C(=CC=C(C)OC)C1C(C)C1COc1nc(C)ncc1-c1cc(CC)c(=O)n(C)c1
• InChI: InChI=1S/C28H37N3O3/c1-9-17(3)23(12-11-18(4)33-8)26-19(5)25(26)16-34-27-24(14-29-20(6)30-27)22-13-21(10-2)28(32)31(7)15-22/h11-15,19,25-26H,3,9-10,16H2,1-2,4-8H3
• InChIKey: CZEPZNXHENZKTC-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 66.24 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.62
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?

The IUPAC name of 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (CID 123700387) is 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.

What is the SMILES notation for 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?

The canonical SMILES for 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1C(C)C1COc1nc(C)ncc1-c1cc(CC)c(=O)n(C)c1.

What is the InChIKey of 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?

The InChIKey is CZEPZNXHENZKTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O3/c1-9-17(3)23(12-11-18(4)33-8)26-19(5)25(26)16-34-27-24(14-29-20(6)30-27)22-13-21(10-2)28(32)31(7)15-22/h11-15,19,25-26H,3,9-10,16H2,1-2,4-8H3.

What are the key properties of 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one?

3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one has a molecular weight of 463.62 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 123700387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).