2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid

• ChemBase ID: 35804
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: c12c(nc(nc1sc(c2C)C(=O)O)C)N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1nc(C)nc2c1c(C)c(s2)C(=O)O
• InChI: InChI=1S/C14H18N4O2S/c1-8-10-12(18-6-4-17(3)5-7-18)15-9(2)16-13(10)21-11(8)14(19)20/h4-7H2,1-3H3,(H,19,20)
• InChIKey: FVVVEFXLUZSIRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• IUPAC Traditional name: 2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid
• Synonyms: 2,5-dimethyl-4-(4-methylpiperazin-1-yl)thieno[2,3-d]pyrimidine-6-carboxylic acid; 2,5-Dimethyl-4-(4-methylpiperazin-1-yl)thieno-[2,3-d]pyrimidine-6-carboxylic acid

Database IDs

• CAS Number: 421565-56-2
• MDL Number: MFCD03030508
• PubChem SID: 160999111
• PubChem CID: 3459487

CALCULATED PROPERTIES

• Acid pKa: 2.8292072
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.25922978
• LogD (pH = 7.4): -0.41718283
• Log P: -0.26000914
• Molar Refractivity: 83.5131 cm^3
• Polarizability: 31.110535 Å^3
• Polar Surface Area: 69.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false