5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one

• ChemBase ID: 43058
• Molecular Formular: C10H16N4OS
• Molecular Mass: 240.32524
• Monoisotopic Mass: 240.10448215
• SMILES: [nH]1c(=O)c(c[nH]c1=S)CN1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)Cc1c[nH]c(=S)[nH]c1=O
• InChI: InChI=1S/C10H16N4OS/c1-13-2-4-14(5-3-13)7-8-6-11-10(16)12-9(8)15/h6H,2-5,7H2,1H3,(H2,11,12,15,16)
• InChIKey: SBUDEXBPTXYYHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,2,3,4-tetrahydropyrimidin-4-one
• IUPAC Traditional name: 5-[(4-methylpiperazin-1-yl)methyl]-2-sulfanylidene-1,3-dihydropyrimidin-4-one
• Synonyms: 1-Methyl-4-[(4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]piperazine; 5-[(4-Methylpiperazin-1-yl)methyl]-4-oxo-2-thioxo-1,2,3,4-tetrahydropyrimidine; 2,3-Dihydro-5-[(4-Methylpiperazin-1-yl)methyl]-2-thioxopyrimidin-4(1H)-one; 5-[(4-Methylpiperazino)methyl]-2-thioxo-2,3-dihydro-4(1H)-pyrimidinone

Database IDs

• CAS Number: 952183-05-0
• MDL Number: MFCD09607894
• PubChem SID: 162047821
• PubChem CID: 24213765

CALCULATED PROPERTIES

• Acid pKa: 7.8119946
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.998084
• LogD (pH = 7.4): -1.3202142
• Log P: -1.0490832
• Molar Refractivity: 67.8689 cm^3
• Polarizability: 26.287308 Å^3
• Polar Surface Area: 47.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 228 °C; 227-228°C

Safety Information

• Storage Warning: Harmful/Irritant; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%