2-methyl-7-(propan-2-yl)-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione

• ChemBase ID: 276343
• Molecular Formular: C10H12N4S
• Molecular Mass: 220.29408
• Monoisotopic Mass: 220.0782674
• SMILES: c12c(c(=S)[nH]c(n2)C)cnc(n1)C(C)C
• Canonical SMILES: CC(c1ncc2c(n1)nc([nH]c2=S)C)C
• InChI: InChI=1S/C10H12N4S/c1-5(2)8-11-4-7-9(14-8)12-6(3)13-10(7)15/h4-5H,1-3H3,(H,11,12,13,14,15)
• InChIKey: LKIIXSMVBQIHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-(propan-2-yl)-3H,4H-pyrimido[4,5-d][1,3]diazine-4-thione
• IUPAC Traditional name: 7-isopropyl-2-methyl-3H-pyrimido[4,5-d][1,3]diazine-4-thione
• Synonyms: 7-isopropyl-2-methylpyrimido[4,5-d]pyrimidine-4(3H)-thione

Database IDs

• MDL Number: MFCD19382149
• PubChem SID: 164332253
• PubChem CID: 54594144

CALCULATED PROPERTIES

• Acid pKa: 7.587926
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.828484
• LogD (pH = 7.4): 1.6381764
• Log P: 1.831717
• Molar Refractivity: 66.1844 cm^3
• Polarizability: 23.863337 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.547

Product Information

• Purity: 95%