7-methyl-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione

• ChemBase ID: 276340
• Molecular Formular: C7H6N4S
• Molecular Mass: 178.21434
• Monoisotopic Mass: 178.03131721
• SMILES: c12c(c(=S)[nH]cn2)cnc(n1)C
• Canonical SMILES: Cc1ncc2c(n1)nc[nH]c2=S
• InChI: InChI=1S/C7H6N4S/c1-4-8-2-5-6(11-4)9-3-10-7(5)12/h2-3H,1H3,(H,8,9,10,11,12)
• InChIKey: QSAQZHMPNTVSQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione
• IUPAC Traditional name: 7-methyl-3H-pyrimido[4,5-d][1,3]diazine-4-thione
• Synonyms: 7-methyl-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione

Database IDs

• MDL Number: MFCD19382146
• PubChem SID: 164332250
• PubChem CID: 5385324

CALCULATED PROPERTIES

• Acid pKa: 7.4784274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5858561
• LogD (pH = 7.4): 0.35658696
• Log P: 0.59001774
• Molar Refractivity: 52.4925 cm^3
• Polarizability: 18.345007 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.575

Product Information

• Purity: 95%