3-(2-chloroethyl)-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 164287
• Molecular Formular: C12H13ClN2O
• Molecular Mass: 236.69742
• Monoisotopic Mass: 236.07164073
• SMILES: c1(ccc2n(c1)c(=O)c(c(n2)C)CCCl)C
• Canonical SMILES: Cc1nc2ccc(cn2c(=O)c1CCCl)C
• InChI: InChI=1S/C12H13ClN2O/c1-8-3-4-11-14-9(2)10(5-6-13)12(16)15(11)7-8/h3-4,7H,5-6H2,1-2H3
• InChIKey: WTAHIERDSNGTGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloroethyl)-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 3-(2-chloroethyl)-2,7-dimethylpyrido[1,2-a]pyrimidin-4-one
• Synonyms: 3-(2-Chloroethyl)-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• CAS Number: 58837-31-3
• PubChem SID: 162258422
• PubChem CID: 12414936

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7415308
• LogD (pH = 7.4): 1.7415327
• Log P: 1.7415327
• Molar Refractivity: 66.968 cm^3
• Polarizability: 24.414042 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - C366090

3-(2-Chloroethyl)-2,7-dimethyl-4H-pyrido[1,2-a]pyrimidin-4-one is used for the preparation of (pyridopyrimidinylalkyl)benzofuropyridines with α1-antagonistic and antidepressant activities.

REFERENCES

• Limberger, N., et al.: Br. J. Pharmacol., 103, 1251 (1991)
• Gresch, P., et al.: J. Neurochem., 65, 111 (1991)
• Trendelenburg, A., et al.: J. Pharmacol. Exp. Ther., 278, 462 (1991)