6-(methylsulfanyl)-1H,4H-pyrimido[5,4-d][1,3]diazin-4-one

• ChemBase ID: 67214
• Molecular Formular: C7H6N4OS
• Molecular Mass: 194.21374
• Monoisotopic Mass: 194.02623183
• SMILES: c1[nH]c2c(c(=O)n1)nc(nc2)SC
• Canonical SMILES: CSc1ncc2c(n1)c(=O)nc[nH]2
• InChI: InChI=1S/C7H6N4OS/c1-13-7-8-2-4-5(11-7)6(12)10-3-9-4/h2-3H,1H3,(H,9,10,12)
• InChIKey: AVUWNHRPNQVSOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylsulfanyl)-1H,4H-pyrimido[5,4-d][1,3]diazin-4-one; 6-(methylsulfanyl)-1H,4H-[1,3]diazino[5,4-d]pyrimidin-4-one
• IUPAC Traditional name: 6-(methylsulfanyl)-1H-pyrimido[5,4-d][1,3]diazin-4-one; 6-(methylsulfanyl)-1H-[1,3]diazino[5,4-d]pyrimidin-4-one
• Synonyms: 6-(Methylthio)pyrimido[5,4-d]pyrimidin-4(1H)-one

Database IDs

• CAS Number: 98550-19-7
• MDL Number: MFCD11111842
• PubChem SID: 162032950
• PubChem CID: 350786

CALCULATED PROPERTIES

• Acid pKa: 6.646653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.98330736
• LogD (pH = 7.4): 0.29577777
• Log P: 1.0116957
• Molar Refractivity: 51.4632 cm^3
• Polarizability: 18.393473 Å^3
• Polar Surface Area: 67.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%