3-amino-2-methyl-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 26506
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c12c(nc(n(c1=O)N)C)sc(c2)CCC
• Canonical SMILES: CCCc1sc2c(c1)c(=O)n(c(n2)C)N
• InChI: InChI=1S/C10H13N3OS/c1-3-4-7-5-8-9(15-7)12-6(2)13(11)10(8)14/h5H,3-4,11H2,1-2H3
• InChIKey: NMQJIFNWKSGGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03419823
• PubChem SID: 160989813
• PubChem CID: 5202871

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9567672
• LogD (pH = 7.4): 1.9583802
• Log P: 1.9584008
• Molar Refractivity: 62.321 cm^3
• Polarizability: 22.409847 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false