tert-butyl 4-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate

• ChemBase ID: 115932
• Molecular Formular: C14H22N4O3S
• Molecular Mass: 326.41448
• Monoisotopic Mass: 326.14126158
• SMILES: c1(c(=O)[nH]c(=S)[nH]c1C)N1CCN(C(=O)OC(C)(C)C)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1c(C)[nH]c(=S)[nH]c1=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N4O3S/c1-9-10(11(19)16-12(22)15-9)17-5-7-18(8-6-17)13(20)21-14(2,3)4/h5-8H2,1-4H3,(H2,15,16,19,22)
• InChIKey: DIFJYLUMBNPZSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 4-(6-methyl-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate
• IUPAC Traditional name: tert-butyl 4-(4-methyl-6-oxo-2-sulfanylidene-1,3-dihydropyrimidin-5-yl)piperazine-1-carboxylate
• Synonyms: tert-butyl 4-(6-methyl-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)piperazine-1-carboxylate

Database IDs

• MDL Number: MFCD21091754
• PubChem SID: 162100710
• PubChem CID: 52903618

CALCULATED PROPERTIES

• Acid pKa: 7.8411407
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.91287136
• LogD (pH = 7.4): 0.7830931
• Log P: 0.9155391
• Molar Refractivity: 89.224 cm^3
• Polarizability: 33.674843 Å^3
• Polar Surface Area: 73.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.431

Product Information

• Purity: 95%