2-(methylsulfanyl)pyrimidine-4,6-diamine

• ChemBase ID: 302064
• Molecular Formular: C5H8N4S
• Molecular Mass: 156.20882
• Monoisotopic Mass: 156.04696728
• SMILES: CSc1nc(cc(n1)N)N
• Canonical SMILES: CSc1nc(N)cc(n1)N
• InChI: InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
• InChIKey: AHAIUNAIAHSWPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)pyrimidine-4,6-diamine
• IUPAC Traditional name: 2-(methylsulfanyl)pyrimidine-4,6-diamine
• Synonyms: 4,6-Diamino-2-methylmercaptopyrimidine; 2-Methylthio-4,6-pyrimidinediamine; 4,6-Diamino-2-(methylthio)pyrimidine; 4,6-二氨基-2-甲巯基嘧啶

Database IDs

• CAS Number: 1005-39-6
• EC Number: 213-735-9
• MDL Number: MFCD00023241
• Beilstein Number: 127235

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.945224
• LogD (pH = 7.4): 0.3010891
• Log P: 0.88780177
• Molar Refractivity: 45.455 cm^3
• Polarizability: 15.747595 Å^3
• Polar Surface Area: 77.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187-191°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%