4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide

• ChemBase ID: 4054
• Molecular Formular: C11H19N5O3S
• Molecular Mass: 301.36526
• Monoisotopic Mass: 301.12086049
• SMILES: CN(C)S(=O)(=O)N1CCN(CC1)c1ccnc(CO)n1
• Canonical SMILES: OCc1nccc(n1)N1CCN(CC1)S(=O)(=O)N(C)C
• InChI: InChI=1S/C11H19N5O3S/c1-14(2)20(18,19)16-7-5-15(6-8-16)11-3-4-12-10(9-17)13-11/h3-4,17H,5-9H2,1-2H3
• InChIKey: XDTHNROWHAAVPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• IUPAC Traditional name: 4-[2-(hydroxymethyl)pyrimidin-4-yl]-N,N-dimethylpiperazine-1-sulfonamide
• Synonyms: Cp-166572, 2-Hydroxymethyl-4-(4-N,N-Dimethylaminosulfonyl-1-Piperazino)-Pyrimidine

Database IDs

• PubChem SID: 46507845; 160967488
• PubChem CID: 132302

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.546143
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.7732479
• LogD (pH = 7.4): -0.69296116
• Log P: -0.69183344
• Molar Refractivity: 76.2814 cm^3
• Polarizability: 29.394444 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.66
• LOG S: -1.54
• Solubility (Water): 8.78e+00 g/l

DETAILS

DrugBank - DB04478

Drug information: experimental