4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

• ChemBase ID: 219557
• Molecular Formular: C19H21N3O6
• Molecular Mass: 387.38654
• Monoisotopic Mass: 387.14303541
• SMILES: c1(c(n(c(=O)[nH]c1=O)CC=C)[O-])C1c2c(c3c(cc2CC[NH+]1C)OCO3)OC
• Canonical SMILES: C=CCn1c(=O)[nH]c(=O)c(c1[O-])C1[NH+](C)CCc2c1c(OC)c1c(c2)OCO1
• InChI: InChI=1S/C19H21N3O6/c1-4-6-22-18(24)13(17(23)20-19(22)25)14-12-10(5-7-21(14)2)8-11-15(16(12)26-3)28-9-27-11/h4,8,14,24H,1,5-7,9H2,2-3H3,(H,20,23,25)
• InChIKey: KEHQKKNZQJETFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-1,2,3,4-tetrahydropyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium
• IUPAC Traditional name: 4-methoxy-6-methyl-5-[6-oxido-2,4-dioxo-1-(prop-2-en-1-yl)-3H-pyrimidin-5-yl]-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-6-ium

Database IDs

• PubChem SID: 164275467
• PubChem CID: 16409457

CALCULATED PROPERTIES

• Acid pKa: 7.299269
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.07024227
• LogD (pH = 7.4): 0.18093891
• Log P: 0.3457519
• Molar Refractivity: 130.5555 cm^3
• Polarizability: 37.859768 Å^3
• Polar Surface Area: 104.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds