4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid

• ChemBase ID: 122671
• Molecular Formular: C11H16N4O2
• Molecular Mass: 236.27034
• Monoisotopic Mass: 236.12732577
• SMILES: c1(nc(c(C(=O)O)cn1)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ncc(c(n1)C)C(=O)O
• InChI: InChI=1S/C11H16N4O2/c1-8-9(10(16)17)7-12-11(13-8)15-5-3-14(2)4-6-15/h7H,3-6H2,1-2H3,(H,16,17)
• InChIKey: FMHAXISXKNVJSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid
• IUPAC Traditional name: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid
• Synonyms: 4-methyl-2-(4-methylpiperazin-1-yl)pyrimidine-5-carboxylic acid; 4-methyl-2-(4-methyl-1-piperazinyl)-5-pyrimidinecarboxylic acid

Database IDs

• CAS Number: 924834-88-8
• MDL Number: MFCD09439071
• PubChem SID: 162217024
• PubChem CID: 16653151

CALCULATED PROPERTIES

• Acid pKa: 3.5868204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.2081141
• LogD (pH = 7.4): -2.4890802
• Log P: -2.2134883
• Molar Refractivity: 64.9947 cm^3
• Polarizability: 23.8236 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true