5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine

C28H39N3O — CID 123192858

About 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine

5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine (PubChem CID 123192858) has the molecular formula C28H39N3O and a molecular weight of 433.64 g/mol. Its IUPAC name is 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine.

Molecular Properties

• Compound Name: 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine
• PubChem CID: 123192858
• Molecular Formula: C28H39N3O
• Molecular Weight: 433.64 g/mol
• Exact Mass: 433.31
• IUPAC Name: 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine
• SMILES: C=C(CC)C(=CC=C(C)C)C1CC1(C)COc1nc(C)ncc1C1=CN(C)CC(CC)=C1
• InChI: InChI=1S/C28H39N3O/c1-9-20(5)24(12-11-19(3)4)26-14-28(26,7)18-32-27-25(15-29-21(6)30-27)23-13-22(10-2)16-31(8)17-23/h11-13,15,17,26H,5,9-10,14,16,18H2,1-4,6-8H3
• InChIKey: RODXTMHWALLHQF-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 38.25 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	433.64
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine?

The IUPAC name of 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine (CID 123192858) is 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine.

What is the SMILES notation for 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine?

The canonical SMILES for 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine is C=C(CC)C(=CC=C(C)C)C1CC1(C)COc1nc(C)ncc1C1=CN(C)CC(CC)=C1.

What is the InChIKey of 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine?

The InChIKey is RODXTMHWALLHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O/c1-9-20(5)24(12-11-19(3)4)26-14-28(26,7)18-32-27-25(15-29-21(6)30-27)23-13-22(10-2)16-31(8)17-23/h11-13,15,17,26H,5,9-10,14,16,18H2,1-4,6-8H3.

What are the key properties of 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine?

5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine has a molecular weight of 433.64 g/mol, XLogP of 6.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine is sourced from PubChem (CID 123192858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).