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

C23H40Cl2N2O2 — CID 21473716

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

3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (PubChem CID 21473716) has the molecular formula C23H40Cl2N2O2 and a molecular weight of 447.49 g/mol. Its IUPAC name is 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.

Molecular Properties

• Compound Name: 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
• PubChem CID: 21473716
• Molecular Formula: C23H40Cl2N2O2
• Molecular Weight: 447.49 g/mol
• Exact Mass: 446.25
• IUPAC Name: 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride
• SMILES: CCCCCCCCCCCCOC1CCCn2c1nc(C)c(CCCl)c2=O.Cl
• InChI: InChI=1S/C23H39ClN2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-18-28-21-14-13-17-26-22(21)25-19(2)20(15-16-24)23(26)27;/h21H,3-18H2,1-2H3;1H
• InChIKey: CBXLJRIVRWUKQF-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.49
LogP ≤ 5	6.53
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 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride?

The IUPAC name of 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride (CID 21473716) is 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride.

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

The canonical SMILES for 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is CCCCCCCCCCCCOC1CCCn2c1nc(C)c(CCCl)c2=O.Cl.

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

The InChIKey is CBXLJRIVRWUKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39ClN2O2.ClH/c1-3-4-5-6-7-8-9-10-11-12-18-28-21-14-13-17-26-22(21)25-19(2)20(15-16-24)23(26)27;/h21H,3-18H2,1-2H3;1H.

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

3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride has a molecular weight of 447.49 g/mol, XLogP of 6.53, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloroethyl)-9-dodecoxy-2-methyl-6,7,8,9-tetrahydropyrido[1,2-a]pyrimidin-4-one;hydrochloride is sourced from PubChem (CID 21473716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).