1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one

C26H33N3O2 — CID 123828370

About 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one

1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (PubChem CID 123828370) has the molecular formula C26H33N3O2 and a molecular weight of 419.57 g/mol. Its IUPAC name is 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
• PubChem CID: 123828370
• Molecular Formula: C26H33N3O2
• Molecular Weight: 419.57 g/mol
• Exact Mass: 419.26
• IUPAC Name: 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
• SMILES: C=C(CC)C(=CC=C(C)C)C1CC1COc1nc(C)ncc1-c1cc(C)c(=O)n(C)c1
• InChI: InChI=1S/C26H33N3O2/c1-8-17(4)22(10-9-16(2)3)23-12-21(23)15-31-25-24(13-27-19(6)28-25)20-11-18(5)26(30)29(7)14-20/h9-11,13-14,21,23H,4,8,12,15H2,1-3,5-7H3
• InChIKey: XIOYLNMQWNMIIN-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.57
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (CID 123828370) is 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

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

The canonical SMILES for 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is C=C(CC)C(=CC=C(C)C)C1CC1COc1nc(C)ncc1-c1cc(C)c(=O)n(C)c1.

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

The InChIKey is XIOYLNMQWNMIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N3O2/c1-8-17(4)22(10-9-16(2)3)23-12-21(23)15-31-25-24(13-27-19(6)28-25)20-11-18(5)26(30)29(7)14-20/h9-11,13-14,21,23H,4,8,12,15H2,1-3,5-7H3.

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

1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one has a molecular weight of 419.57 g/mol, XLogP of 5.33, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3-dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123828370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).