2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite

• ChemBase ID: 85354
• Molecular Formular: C19H31N2O4PS2
• Molecular Mass: 446.564201
• Monoisotopic Mass: 446.14628611
• SMILES: n1c(nc(c(c1OP(=S)(OCC)OCC)CC(=C)C)C)SCC(=O)C(C)(C)C
• Canonical SMILES: CCOP(=S)(Oc1nc(SCC(=O)C(C)(C)C)nc(c1CC(=C)C)C)OCC
• InChI: InChI=1S/C19H31N2O4PS2/c1-9-23-26(27,24-10-2)25-17-15(11-13(3)4)14(5)20-18(21-17)28-12-16(22)19(6,7)8/h3,9-12H2,1-2,4-8H3
• InChIKey: AMSMHLBEKSIMNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• IUPAC Traditional name: 2-[(3,3-dimethyl-2-oxobutyl)sulfanyl]-6-methyl-5-(2-methylprop-2-en-1-yl)pyrimidin-4-yl ethyl ethoxy(sulfanylidene)phosphonite
• Synonyms: 1-{[4-[(diethoxyphosphorothioyl)oxy]-6-methyl-5-(2-methylallyl)pyrimidin-2-yl]thio}-3,3-dimethylbutan-2-one

Database IDs

• MDL Number: MFCD00205883
• PubChem SID: 162072470
• PubChem CID: 2795310

CALCULATED PROPERTIES

• Acid pKa: 17.782692
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.1180224
• LogD (pH = 7.4): 6.1222324
• Log P: 6.1222863
• Molar Refractivity: 121.6937 cm^3
• Polarizability: 47.749096 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false