3-amino-2-methyl-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 26505
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2)C(C)C
• Canonical SMILES: CC(c1sc2c(c1)c(=O)n(c(n2)C)N)C
• InChI: InChI=1S/C10H13N3OS/c1-5(2)8-4-7-9(15-8)12-6(3)13(11)10(7)14/h4-5H,11H2,1-3H3
• InChIKey: FOQUHZMZUKIJHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-2-methyl-6-(propan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-amino-6-isopropyl-2-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-Amino-6-isopropyl-2-methylthieno-[2,3-d]pyrimidin-4(3H)-one

Database IDs

• MDL Number: MFCD03419822
• PubChem SID: 160989812
• PubChem CID: 25218943

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7991807
• LogD (pH = 7.4): 1.8008302
• Log P: 1.8008513
• Molar Refractivity: 62.1916 cm^3
• Polarizability: 22.409767 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false