2-(2-aminoethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 307503
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c12c(c(=O)[nH]c(n1)CCN)c(c(s2)C)C
• Canonical SMILES: NCCc1[nH]c(=O)c2c(n1)sc(c2C)C
• InChI: InChI=1S/C10H13N3OS/c1-5-6(2)15-10-8(5)9(14)12-7(13-10)3-4-11/h3-4,11H2,1-2H3,(H,12,13,14)
• InChIKey: DXMIVLLEJCQWMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoethyl)-5,6-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-(2-aminoethyl)-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 2-(2-aminoethyl)-5,6-dimethylthieno[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD20502572

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7706372
• LogD (pH = 7.4): -0.6686417
• Log P: 0.6222554
• Molar Refractivity: 61.8122 cm^3
• Polarizability: 22.424583 Å^3
• Polar Surface Area: 67.48 Å^2