7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one

• ChemBase ID: 191909
• Molecular Formular: C18H21N3O4S
• Molecular Mass: 375.44204
• Monoisotopic Mass: 375.12527717
• SMILES: c1(c(=O)n2c(nc1O)SCCC2)C1c2cc(c(cc2CCN1)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)CCNC2c1c(O)nc2n(c1=O)CCCS2
• InChI: InChI=1S/C18H21N3O4S/c1-24-12-8-10-4-5-19-15(11(10)9-13(12)25-2)14-16(22)20-18-21(17(14)23)6-3-7-26-18/h8-9,15,19,22H,3-7H2,1-2H3
• InChIKey: LZDVRENIOUSAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-8-hydroxy-2H,3H,4H,6H-pyrimido[2,1-b][1,3]thiazin-6-one
• IUPAC Traditional name: 7-(6,7-dimethoxy-1,2,3,4-tetrahydroisoquinolin-1-yl)-8-hydroxy-2H,3H,4H-pyrimido[2,1-b][1,3]thiazin-6-one

Database IDs

• PubChem SID: 164247819
• PubChem CID: 3707638

CALCULATED PROPERTIES

• Acid pKa: 6.815413
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.2032521
• LogD (pH = 7.4): 1.2913202
• Log P: 1.2623755
• Molar Refractivity: 109.4725 cm^3
• Polarizability: 38.478775 Å^3
• Polar Surface Area: 83.39 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds