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

C25H32N4O3 — CID 123586807

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

5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one (PubChem CID 123586807) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one.

Molecular Properties

• Compound Name: 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one
• PubChem CID: 123586807
• Molecular Formula: C25H32N4O3
• Molecular Weight: 436.56 g/mol
• Exact Mass: 436.25
• IUPAC Name: 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one
• SMILES: C=C(CC)C(=CC=C(C)OC)C1C(C)C1COc1nc(C)ncc1-c1cn(C)c(=O)cn1
• InChI: InChI=1S/C25H32N4O3/c1-8-15(2)19(10-9-16(3)31-7)24-17(4)21(24)14-32-25-20(11-26-18(5)28-25)22-13-29(6)23(30)12-27-22/h9-13,17,21,24H,2,8,14H2,1,3-7H3
• InChIKey: CCMFAKXXURMUEI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 79.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.56
LogP ≤ 5	4.25
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 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one?

The IUPAC name of 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one (CID 123586807) is 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one.

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

The canonical SMILES for 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one is C=C(CC)C(=CC=C(C)OC)C1C(C)C1COc1nc(C)ncc1-c1cn(C)c(=O)cn1.

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

The InChIKey is CCMFAKXXURMUEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-8-15(2)19(10-9-16(3)31-7)24-17(4)21(24)14-32-25-20(11-26-18(5)28-25)22-13-29(6)23(30)12-27-22/h9-13,17,21,24H,2,8,14H2,1,3-7H3.

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

5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one has a molecular weight of 436.56 g/mol, XLogP of 4.25, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyrazin-2-one is sourced from PubChem (CID 123586807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).