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7781-29-5

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Basic Information
CAS No.: 7781-29-5
Name: 2-AMINO-4-PHENYLAMINO-6-METHYLPYRIMIDINE
Article Data: 1
Molecular Structure:
Molecular Structure of 7781-29-5 (2-AMINO-4-PHENYLAMINO-6-METHYLPYRIMIDINE)
Formula: C11H12N4
Molecular Weight: 200.243
Synonyms: CNI-H 4594;Pyrimidine,2-amino-4-anilino-6-methyl- (6CI,7CI,8CI);CNI 4594;6-Methyl-N4-phenyl-2,4-pyrimidinediamine;6-Methyl-N4-phenylpyrimidine-2,4-diamine;
Density: 1.247 g/cm3
Boiling Point: 441 °C at 760 mmHg
Flash Point: 220.5 °C
PSA: 63.83000
LogP: 2.76500
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Specification

The 2,4-Pyrimidinediamine,6-methyl-N4-phenyl-, with the CAS registry number 7781-29-5, is also known as 6-Methyl-N4-phenyl-2,4-pyrimidinediamine. This chemical's molecular formula is C11H12N4 and molecular weight is 200.24. What's more, its systematic name is 6-methyl-N4-phenylpyrimidine-2,4-diamine.

Physical properties of 2,4-Pyrimidinediamine,6-methyl-N4-phenyl- are: (1)ACD/LogP: 0.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.73; (4)ACD/LogD (pH 7.4): 0.99; (5)ACD/BCF (pH 5.5): 1.85; (6)ACD/BCF (pH 7.4): 3.3; (7)ACD/KOC (pH 5.5): 45.65; (8)ACD/KOC (pH 7.4): 81.61; (9)#H bond acceptors: 4; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.26 Å2; (13)Index of Refraction: 1.683; (14)Molar Refractivity: 60.87 cm3; (15)Molar Volume: 160.4 cm3; (16)Polarizability: 24.13×10-24cm3; (17)Surface Tension: 63.1 dyne/cm; (18)Density: 1.247 g/cm3; (19)Flash Point: 220.5 °C; (20)Enthalpy of Vaporization: 69.82 kJ/mol; (21)Boiling Point: 441 °C at 760 mmHg; (22)Vapour Pressure: 5.65E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: n1c(cc(nc1N)Nc2ccccc2)C
(2)InChI: InChI=1S/C11H12N4/c1-8-7-10(15-11(12)13-8)14-9-5-3-2-4-6-9/h2-7H,1H3,(H3,12,13,14,15)
(3)InChIKey: FHBLLCUQBZVVMP-UHFFFAOYSA-N