3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

C22H19Br2ClN4O4 — CID 161118870

About 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate

3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (PubChem CID 161118870) has the molecular formula C22H19Br2ClN4O4 and a molecular weight of 598.68 g/mol. Its IUPAC name is 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.

Molecular Properties

• Compound Name: 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
• PubChem CID: 161118870
• Molecular Formula: C22H19Br2ClN4O4
• Molecular Weight: 598.68 g/mol
• Exact Mass: 595.95
• IUPAC Name: 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate
• SMILES: CC(=O)OCc1nc2cccc(C)n2c(=O)c1Br.Cc1cccc2nc(CCl)c(Br)c(=O)n12
• InChI: InChI=1S/C12H11BrN2O3.C10H8BrClN2O/c1-7-4-3-5-10-14-9(6-18-8(2)16)11(13)12(17)15(7)10;1-6-3-2-4-8-13-7(5-12)9(11)10(15)14(6)8/h3-5H,6H2,1-2H3;2-4H,5H2,1H3
• InChIKey: UKRKSQWUDGWHDJ-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 95.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?

The IUPAC name of 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate (CID 161118870) is 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate.

What is the SMILES notation for 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?

The canonical SMILES for 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is CC(=O)OCc1nc2cccc(C)n2c(=O)c1Br.Cc1cccc2nc(CCl)c(Br)c(=O)n12.

What is the InChIKey of 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?

The InChIKey is UKRKSQWUDGWHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3.C10H8BrClN2O/c1-7-4-3-5-10-14-9(6-18-8(2)16)11(13)12(17)15(7)10;1-6-3-2-4-8-13-7(5-12)9(11)10(15)14(6)8/h3-5H,6H2,1-2H3;2-4H,5H2,1H3.

What are the key properties of 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate?

3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate has a molecular weight of 598.68 g/mol, XLogP of 4.33, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-2-(chloromethyl)-6-methylpyrido[1,2-a]pyrimidin-4-one;(3-bromo-6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl acetate is sourced from PubChem (CID 161118870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).