2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one

• ChemBase ID: 5318
• Molecular Formular: C8H10N2OS
• Molecular Mass: 182.2428
• Monoisotopic Mass: 182.05138395
• SMILES: Cc1nc2CCSCc2c(=O)[nH]1
• Canonical SMILES: Cc1nc2CCSCc2c(=O)[nH]1
• InChI: InChI=1S/C8H10N2OS/c1-5-9-7-2-3-12-4-6(7)8(11)10-5/h2-4H2,1H3,(H,9,10,11)
• InChIKey: HRYKZAKEAVZGJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3H,4H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
• IUPAC Traditional name: 2-methyl-3H,5H,7H,8H-thiopyrano[4,3-d]pyrimidin-4-one
• Synonyms: 2-methyl-3,5,7,8-tetrahydro-4H-thiopyrano[4,3-d]pyrimidin-4-one

Database IDs

• PubChem SID: 160968747; 99444148
• PubChem CID: 10219702

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.50985
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.12602086
• LogD (pH = 7.4): -0.12603451
• Log P: -0.12600443
• Molar Refractivity: 50.1772 cm^3
• Polarizability: 18.778036 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.33
• LOG S: -1.88
• Solubility (Water): 2.39e+00 g/l

DETAILS

DrugBank - DB07677

Drug information: experimental