(2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one hydrochloride

• ChemBase ID: 132668
• Molecular Formular: C24H28ClN3O3
• Molecular Mass: 441.95042
• Monoisotopic Mass: 441.18191945
• SMILES: Cc1cc(c(c(c1)C)/N=c/1\cc2n(c(=O)n1C)CCc1c2cc(c(c1)OC)OC)C.Cl
• Canonical SMILES: COc1cc2c(cc1OC)CCn1c2c/c(=N\c2c(C)cc(cc2C)C)/n(c1=O)C.Cl
• InChI: InChI=1S/C24H27N3O3.ClH/c1-14-9-15(2)23(16(3)10-14)25-22-13-19-18-12-21(30-6)20(29-5)11-17(18)7-8-27(19)24(28)26(22)4;/h9-13H,7-8H2,1-6H3;1H/b25-22+
• InChIKey: DTCZZBVPTHVXFA-OSMRDGEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-2H,3H,4H,6H,7H-pyrimido[4,3-a]isoquinolin-4-one hydrochloride
• IUPAC Traditional name: (2E)-9,10-dimethoxy-3-methyl-2-[(2,4,6-trimethylphenyl)imino]-6H,7H-pyrimido[4,3-a]isoquinolin-4-one hydrochloride
• Synonyms: HL 725; Trequinsin hydrochloride

Database IDs

• CAS Number: 78416-81-6
• MDL Number: MFCD01076563
• PubChem SID: 162226945; 24278727
• PubChem CID: 3060974

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3437095
• LogD (pH = 7.4): 4.5744534
• Log P: 4.578401
• Molar Refractivity: 121.551 cm^3
• Polarizability: 44.560085 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: UW7727000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... PDE3A(5139), PDE3B(5140)

Product Information

• Purity: ≥98%

DETAILS

Sigma Aldrich - T2057

Biochem/physiol Actions
Phosphodiesterase III inhibitor.