3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate

C34H45Cl3N6O7S — CID 162207426

About 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate

3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate (PubChem CID 162207426) has the molecular formula C34H45Cl3N6O7S and a molecular weight of 788.19 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate.

Molecular Properties

• Compound Name: 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
• PubChem CID: 162207426
• Molecular Formula: C34H45Cl3N6O7S
• Molecular Weight: 788.19 g/mol
• Exact Mass: 786.21
• IUPAC Name: 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate
• SMILES: Cc1nc2n(c(=O)c1CCCl)CCC=C2.Cc1nc2n(c(=O)c1CCCl)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCCC2OS(C)(=O)=O
• InChI: InChI=1S/C12H17ClN2O4S.C11H15ClN2O2.C11H13ClN2O/c1-8-9(5-6-13)12(16)15-7-3-4-10(11(15)14-8)19-20(2,17)18;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h10H,3-7H2,1-2H3;9,15H,2-6H2,1H3;2,4H,3,5-7H2,1H3
• InChIKey: ZSJQUHLBFPSWOZ-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 168.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	788.19
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?

The IUPAC name of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate (CID 162207426) is 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate.

What is the SMILES notation for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?

The canonical SMILES for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate is Cc1nc2n(c(=O)c1CCCl)CCC=C2.Cc1nc2n(c(=O)c1CCCl)CCCC2O.Cc1nc2n(c(=O)c1CCCl)CCCC2OS(C)(=O)=O.

What is the InChIKey of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?

The InChIKey is ZSJQUHLBFPSWOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O4S.C11H15ClN2O2.C11H13ClN2O/c1-8-9(5-6-13)12(16)15-7-3-4-10(11(15)14-8)19-20(2,17)18;1-7-8(4-5-12)11(16)14-6-2-3-9(15)10(14)13-7;1-8-9(5-6-12)11(15)14-7-3-2-4-10(14)13-8/h10H,3-7H2,1-2H3;9,15H,2-6H2,1H3;2,4H,3,5-7H2,1H3.

What are the key properties of 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate?

3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate has a molecular weight of 788.19 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroethyl)-9-hydroxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;3-(2-chloroethyl)-2-methyl-6,7-dihydropyrido[1,2-a]pyrimidin-4-one;[3-(2-chloroethyl)-2-methyl-4-oxo-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-9-yl] methanesulfonate is sourced from PubChem (CID 162207426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).