2-methyl-3-[2-(methylamino)ethyl]-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

• ChemBase ID: 123462
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: c1(=O)n2c(nc(c1CCNC)C)CCCC2
• Canonical SMILES: CNCCc1c(C)nc2n(c1=O)CCCC2
• InChI: InChI=1S/C12H19N3O/c1-9-10(6-7-13-2)12(16)15-8-4-3-5-11(15)14-9/h13H,3-8H2,1-2H3
• InChIKey: RAYOJSQPABNWNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[2-(methylamino)ethyl]-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3-[2-(methylamino)ethyl]-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
• Synonyms: 2-methyl-3-(2-(methylamino)ethyl)-6,7,8,9-tetrahydro-4H-pyrido[1,2-a]pyrimidin-4-one

Database IDs

• PubChem SID: 162217815
• PubChem CID: 39347502

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8968396
• LogD (pH = 7.4): -2.1292975
• Log P: 0.3173756
• Molar Refractivity: 64.8807 cm^3
• Polarizability: 24.594286 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true