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

C27H35N3O4 — CID 123273795

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

3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (PubChem CID 123273795) has the molecular formula C27H35N3O4 and a molecular weight of 465.59 g/mol. Its IUPAC name is 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.

Molecular Properties

• Compound Name: 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
• PubChem CID: 123273795
• Molecular Formula: C27H35N3O4
• Molecular Weight: 465.59 g/mol
• Exact Mass: 465.26
• IUPAC Name: 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
• SMILES: C=C(CC)C(=CC=C(C)OC)C1CC1(C)COc1nc(C)ncc1-c1cc(OC)c(=O)n(C)c1
• InChI: InChI=1S/C27H35N3O4/c1-9-17(2)21(11-10-18(3)32-7)23-13-27(23,5)16-34-25-22(14-28-19(4)29-25)20-12-24(33-8)26(31)30(6)15-20/h10-12,14-15,23H,2,9,13,16H2,1,3-8H3
• InChIKey: SBEFGCIRSOIKIV-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 75.47 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.59
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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

The IUPAC name of 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one (CID 123273795) is 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one.

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

The canonical SMILES for 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is C=C(CC)C(=CC=C(C)OC)C1CC1(C)COc1nc(C)ncc1-c1cc(OC)c(=O)n(C)c1.

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

The InChIKey is SBEFGCIRSOIKIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O4/c1-9-17(2)21(11-10-18(3)32-7)23-13-27(23,5)16-34-25-22(14-28-19(4)29-25)20-12-24(33-8)26(31)30(6)15-20/h10-12,14-15,23H,2,9,13,16H2,1,3-8H3.

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

3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one has a molecular weight of 465.59 g/mol, XLogP of 5.01, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methoxy-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-1-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one is sourced from PubChem (CID 123273795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).