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

• ChemBase ID: 276342
• Molecular Formular: C9H10N4S
• Molecular Mass: 206.2675
• Monoisotopic Mass: 206.06261734
• SMILES: c12nc(ncc1c(=S)[nH]cn2)C(C)C
• Canonical SMILES: CC(c1ncc2c(n1)nc[nH]c2=S)C
• InChI: InChI=1S/C9H10N4S/c1-5(2)7-10-3-6-8(13-7)11-4-12-9(6)14/h3-5H,1-2H3,(H,10,11,12,13,14)
• InChIKey: HSXZXCCECFVLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19382148
• PubChem SID: 164332252
• PubChem CID: 54594143

CALCULATED PROPERTIES

• Molar Refractivity: 61.6939 cm^3
• Polarizability: 22.02259 Å^3
• Polar Surface Area: 50.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 7.4613943
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7713305
• LogD (pH = 7.4): 1.53555
• Log P: 1.7756492

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.048

Product Information

• Purity: 95%