4,6-Pyrimidinediamine,2-(methylthio)- (1005-39-6)

The IUPAC name of 4,6-Diamino-2-methylthiopyrimidine is 2-methylsulfanylpyrimidine-4,6-diamine. With the CAS registry number 1005-39-6, it is also named as 4,6-Diamino-2-methylmercaptopyrimidine. The product's EINECS is 213-735-9. It is light yellow crystalline powder. In addition, its molecular formula is C₅H₈N₄S and molecular weight is 156.21.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 0.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.185; (4)ACD/LogD (pH 7.4): 0.344; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1.073; (7)ACD/KOC (pH 5.5): 25.359; (8)ACD/KOC (pH 7.4): 36.548; (9)H bond acceptors: 4; (10)H bond donors: 4; (11)Freely Rotating Bonds: 1; (12)Polar Surface Area: 103.12 Å²; (13)Index of Refraction: 1.671; (14)Molar Refractivity: 42.224 cm³; (15)Molar Volume: 112.931 cm³; (16)Polarizability: 16.739×10^-24cm³; (17)Surface Tension: 85.153 dyne/cm; (18)Density: 1.383 g/cm³; (19)Flash Point: 203.85 °C; (20)Melting Point: 189-193 °C; (21)Enthalpy of Vaporization: 66.624 kJ/mol; (22)Boiling Point: 413.454 °C at 760 mmHg; (23)Vapour Pressure: 0 mmHg at 25 °C.

Uses of 4,6-Diamino-2-methylthiopyrimidine: it can reacts with 3-Ethoxy-acrylic acid ethyl ester to get 4-Amino-2-methylsulfanyl-8H-pyrido[2,3-d]pyrimidin-7-one.



This reaction needs Acetic acid to heating overnight. The yield is 65 %.

When you are using this chemical, please be cautious about it as the following: 4,6-Diamino-2-methylthiopyrimidine is harmful if swallowed and irritating to eyes, respiratory system and skin. When you use it, please wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
SMILES:CSc1nc(cc(n1)N)N
InChI:InChI=1/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
InChIKey:AHAIUNAIAHSWPG-UHFFFAOYAF
Std. InChI:InChI=1S/C5H8N4S/c1-10-5-8-3(6)2-4(7)9-5/h2H,1H3,(H4,6,7,8,9)
Std. InChIKey:AHAIUNAIAHSWPG-UHFFFAOYSA-N