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

C28H35N3O2 — CID 123350639

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

1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (PubChem CID 123350639) has the molecular formula C28H35N3O2 and a molecular weight of 445.61 g/mol. Its IUPAC name is 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
• PubChem CID: 123350639
• Molecular Formula: C28H35N3O2
• Molecular Weight: 445.61 g/mol
• Exact Mass: 445.27
• IUPAC Name: 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-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)C1CC1(C)COc1nc(C)ncc1-c1ccc(=O)n(C2CC2)c1
• InChI: InChI=1S/C28H35N3O2/c1-7-19(4)23(12-8-18(2)3)25-14-28(25,6)17-33-27-24(15-29-20(5)30-27)21-9-13-26(32)31(16-21)22-10-11-22/h8-9,12-13,15-16,22,25H,4,7,10-11,14,17H2,1-3,5-6H3
• InChIKey: IAKAAPSWDFUBEI-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 57.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.61
LogP ≤ 5	6.21
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-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?

The IUPAC name of 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one (CID 123350639) is 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-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-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one?

The canonical SMILES for 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-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)C1CC1(C)COc1nc(C)ncc1-c1ccc(=O)n(C2CC2)c1.

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

The InChIKey is IAKAAPSWDFUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O2/c1-7-19(4)23(12-8-18(2)3)25-14-28(25,6)17-33-27-24(15-29-20(5)30-27)21-9-13-26(32)31(16-21)22-10-11-22/h8-9,12-13,15-16,22,25H,4,7,10-11,14,17H2,1-3,5-6H3.

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

1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one has a molecular weight of 445.61 g/mol, XLogP of 6.21, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclopropyl-5-[2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one is sourced from PubChem (CID 123350639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).