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104900-51-8

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Basic Information
CAS No.: 104900-51-8
Name: 4,5-Pyrimidinediamine, 2-methoxy
Article Data: 2
Molecular Structure:
Molecular Structure of 104900-51-8 (4,5-Pyrimidinediamine, 2-methoxy)
Formula: C5H8N4O
Molecular Weight: 140.145
Synonyms: 2-Methoxy-4,5-diaminopyrimidine;2-Methoxypyrimidine-4,5-diamine;
Density: 1.342 g/cm3
Boiling Point: 367.847 °C at 760 mmHg
Flash Point: 176.268 °C
PSA: 87.05000
LogP: 0.81200
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Specification

The 4,5-Pyrimidinediamine,2-methoxy- is an organic compound with the formula C5H8N4O. The IUPAC name of this chemical is 2-methoxypyrimidine-4,5-diamine. With the CAS registry number 104900-51-8, it is also named as 2-Methoxy-4,5-pyrimidinediamin. The product's category is Pyrimidine. In addition, the molecular weight is 140.14. 

The other characteristics of 4,5-Pyrimidinediamine,2-methoxy- can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 2.224; (5)ACD/KOC (pH 7.4): 15.219; (6)#H bond acceptors: 5; (7)#H bond donors: 4; (8)#Freely Rotating Bonds: 2; (9)Index of Refraction: 1.639; (10)Molar Refractivity: 37.586 cm3; (11)Molar Volume: 104.444 cm3; (12)Polarizability: 14.9×10-24 cm3; (13)Surface Tension: 71.685 dyne/cm; (14)Enthalpy of Vaporization: 61.443 kJ/mol; (15)Vapour Pressure: 0 mmHg at 25°C; (16)Rotatable Bond Count: 1; (17)Tautomer Count: 6; (18)Exact Mass: 140.069811; (19)MonoIsotopic Mass: 140.069811; (20)Topological Polar Surface Area: 87; (21)Heavy Atom Count: 10; (22)Complexity: 110.

People can use the following data to convert to the molecule structure. 
1. SMILES:COc1ncc(c(n1)N)N
2. InChI:InChI=1/C5H8N4O/c1-10-5-8-2-3(6)4(7)9-5/h2H,6H2,1H3,(H2,7,8,9) 
3. InChIKey:FTRUYMYJTRHPIJ-UHFFFAOYAI
4. Std. InChI:InChI=1S/C5H8N4O/c1-10-5-8-2-3(6)4(7)9-5/h2H,6H2,1H3,(H2,7,8,9)
5. Std. InChIKey:FTRUYMYJTRHPIJ-UHFFFAOYSA-N