9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

C15H23ClN2O2 — CID 67589915

About 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one

9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (PubChem CID 67589915) has the molecular formula C15H23ClN2O2 and a molecular weight of 298.81 g/mol. Its IUPAC name is 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 67589915
• Molecular Formula: C15H23ClN2O2
• Molecular Weight: 298.81 g/mol
• Exact Mass: 298.14
• IUPAC Name: 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one
• SMILES: CCCCOC1CCCn2c1nc(C)c(CCCl)c2=O
• InChI: InChI=1S/C15H23ClN2O2/c1-3-4-10-20-13-6-5-9-18-14(13)17-11(2)12(7-8-16)15(18)19/h13H,3-10H2,1-2H3
• InChIKey: KBTCHHLVWOHCBV-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.81
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one (CID 67589915) is 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is CCCCOC1CCCn2c1nc(C)c(CCCl)c2=O.

What is the InChIKey of 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

The InChIKey is KBTCHHLVWOHCBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O2/c1-3-4-10-20-13-6-5-9-18-14(13)17-11(2)12(7-8-16)15(18)19/h13H,3-10H2,1-2H3.

What are the key properties of 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one?

9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 298.81 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-butoxy-3-(2-chloroethyl)-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 67589915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).